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@article{Testlink2019,
 author = {builbot, B},
 doi = {10.1137/060661624},
 number = {5},
 pages = {2224-2239},
 source = {Crossref},
 url = {http://dx.doi.orgg/10.1137/060661624},
 volume = {29},
 journal = {SIAM J. Sci. Comput.},
 publisher = {Society for Industrial \& Applied Mathematics (SIAM)},
 title = {Block Locally Optimal Preconditioned Eigenvalue Xolvers {(BLOPEX)} in Hypre and {PETSc}},
 issn = {1064-8275, 1095-7197},
 year = {2019},
 month = jan,
}

@article{Testlink2019a,
 author = {Allen, P. B. and Cardona, M.},
 doi = {10.1103/physrevb.27.4760},
 issn = {0163-1829},
 journal = {Phys. Rev. B},
 month = apr,
 number = {8},
 pages = {4760-4769},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Temperature dependence of the direct gap of Si and Ge},
 url = {https://doi.org/10.1102/physrevb.27.4760},
 volume = {27},
 year = {1983},
}

@article{Testlink2019b,
 author = {Allen, P. B. and Berlijn, T. and Casavant, D. A. and Soler, J. M.},
 doi = {10.1103/physrevb.87.085322},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = feb,
 number = {8},
 pages = {085322},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Recovering hidden Bloch character: {Unfolding} electrons, phonons, and slabs},
 url = {https://doi.org/10.1103/physrevb.87.085323},
 volume = {87},
 year = {2013},
}

@article{Duane1987,
  author  = {S. Duane and A.D. Kennedy and B. J. Pendleton and D. Roweth},
  title   = {Hybrid Monte Carlo},
  journal = {Phys. Lett. B},
  year    = {1987},
  pages   = {216},
  volume  = {195},
  url     = {https://doi.org/10.1016/0370-2693(87)91197-X},
}

@article{Prokhorenko2018,
  author  = {S. Prokhorenko and K. Kalke and Y. Nahas and L. Bellaiche},
  title   = {Large scale hybrid Monte Carlo simulations for structure and property prediction},
  journal = {npj Comput. Mater.},
  year    = {2018},
  pages   = {80},
  volume  = {4},
  url     = {https://doi.org/10.1038/s41524-018-0137-0},
}

@article{Stengel2016a,
        author = {Stengel, Massimiliano},
        doi = {10.1103/PhysRevB.93.245107},
        issn = {2469-9950},
        journal = {Physical Review B},
        month = {jun},
        number = {24},
        pages = {245107},
        publisher = {American Physical Society},
        title = {Unified \emph{ab initio} formulation of flexoelectricity and strain-gradient elasticity},
        url = {http://link.aps.org/doi/10.1103/PhysRevB.93.245107},
        volume = {93},
        year = {2016}
}

@article{Stengel2014,
        author = {Stengel, Massimiliano},
        doi = {10.1103/PhysRevB.90.201112},
        issn = {1098-0121},
        journal = {Physical Review B},
        month = {nov},
        number = {20},
        pages = {201112},
        publisher = {American Physical Society},
        title = {Surface control of flexoelectricity},
        url = {http://link.aps.org/doi/10.1103/PhysRevB.90.201112},
        volume = {90},
        year = {2014}
}

@article{Knyazev2007,
 author = {Knyazev, A. V. and Argentati, M. E. and Lashuk, I. and Ovtchinnikov, E. E.},
 doi = {10.1137/060661624},
 number = {5},
 pages = {2224-2239},
 source = {Crossref},
 url = {http://dx.doi.org/10.1137/060661624},
 volume = {29},
 journal = {SIAM J. Sci. Comput.},
 publisher = {Society for Industrial \& Applied Mathematics (SIAM)},
 title = {Block Locally Optimal Preconditioned Eigenvalue Xolvers {(BLOPEX)} in Hypre and {PETSc}},
 issn = {1064-8275, 1095-7197},
 year = {2007},
 month = jan,
}

@article{Knyazev2001,
 author = {Knyazev, Andrew V.},
 doi = {10.1137/s1064827500366124},
 number = {2},
 pages = {517-541},
 source = {Crossref},
 url = {http://dx.doi.org/10.1137/s1064827500366124},
 volume = {23},
 journal = {SIAM J. Sci. Comput.},
 publisher = {Society for Industrial \& Applied Mathematics (SIAM)},
 title = {Toward the Optimal Preconditioned Eigensolver: {Locally} Optimal Block Preconditioned Conjugate Gradient Method},
 issn = {1064-8275, 1095-7197},
 year = {2001},
 month = jan,
}

@article{Caliste2008,
 author = {Caliste, D. and Pouillon, Y. and Verstraete, M.J. and Olevano, V. and Gonze, X.},
 doi = {10.1016/j.cpc.2008.05.007},
 number = {10},
 pages = {748-758},
 source = {Crossref},
 url = {http://dx.doi.org/10.1016/j.cpc.2008.05.007},
 volume = {179},
 journal = {Computer Physics Communications},
 publisher = {Elsevier BV},
 title = {Sharing electronic structure and crystallographic data with {ETSF\_IO}},
 issn = {0010-4655},
 year = {2008},
 month = nov,
}

@article{Gonze2008,
 author = {Gonze, X. and Almbladh, C.-O. and Cucca, A. and Caliste, D. and Freysoldt, C. and Marques, M.A.L. and Olevano, V. and Pouillon, Y. and Verstraete, M.J.},
 doi = {10.1016/j.commatsci.2008.02.023},
 number = {4},
 pages = {1056-1065},
 source = {Crossref},
 url = {http://dx.doi.org/10.1016/j.commatsci.2008.02.023},
 volume = {43},
 journal = {Computational Materials Science},
 publisher = {Elsevier BV},
 title = {Specification of an extensible and portable file format for electronic structure and crystallographic data},
 issn = {0927-0256},
 year = {2008},
 month = oct,
}

@article{Arias1992,
 author = {Arias, T. A. and Payne, M. C. and Joannopoulos, J. D.},
 doi = {10.1103/physrevb.45.1538},
 number = {4},
 pages = {1538-1549},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevb.45.1538},
 volume = {45},
 journal = {Phys. Rev. B},
 publisher = {American Physical Society (APS)},
 title = {Ab initio molecular-dynamics techniques extended to large-length-scale systems},
 issn = {0163-1829, 1095-3795},
 year = {1992},
 month = jan,
}

@article{Alfe1999,
 author = {Alfè, Dario},
 doi = {10.1016/s0010-4655(98)00195-7},
 number = {1},
 pages = {31-33},
 source = {Crossref},
 url = {http://dx.doi.org/10.1016/s0010-4655(98)00195-7},
 volume = {118},
 journal = {Computer Physics Communications},
 publisher = {Elsevier BV},
 title = {Ab initio molecular dynamics, a simple algorithm for charge extrapolation},
 issn = {0010-4655},
 year = {1999},
 month = apr,
}

@article{Petretto2018,
 author = {Petretto, Guido and Gonze, Xavier and Hautier, Geoffroy and Rignanese, Gian-Marco},
 doi = {10.1016/j.commatsci.2017.12.040},
 pages = {331-337},
 source = {Crossref},
 url = {http://dx.doi.org/10.1016/j.commatsci.2017.12.040},
 volume = {144},
 journal = {Computational Materials Science},
 publisher = {Elsevier BV},
 title = {Convergence and pitfalls of density functional perturbation theory phonons calculations from a high-throughput perspective},
 issn = {0927-0256},
 year = {2018},
 month = mar,
}

@article{Huang1993,
 author = {Huang, Ming-Zhu and Ching, W. Y.},
 title = {Calculation of optical excitations in cubic semiconductors. I. Electronic structure and linear response},
 journal = {Phys. Rev. B},
 volume = {47},
 number = {15},
 pages = {9449-9463},
 year = {1993},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 doi = {10.1103/physrevb.47.9449},
 issn = {0163-1829, 1095-3795},
 url = {https://doi.org/10.1103/physrevb.47.9449},
 month = apr,
}

@article{Philipp1963,
 author = {Philipp, H. R. and Ehrenreich, H.},
 title = {Optical Properties of Semiconductors},
 journal = {Phys. Rev.},
 volume = {129},
 pages = {1550-1560},
 year = {1963},
 url = {https://doi.org/10.1103/physrev.129.1550},
 issn = {0031-899X},
 source = {Crossref},
 publisher = {American Physical Society (APS)},
 month = feb,
 doi = {10.1103/physrev.129.1550},
 number = {4},
}

@book{Ashcroft1976,
 address = {Pacific Grove},
 author = {Ashcroft, N.~W. and Mermin, D.},
 edition = {1$^{st}$},
 isbn = {978-0030839931},
 numpages = {848},
 pages= {},
 publisher = {Brooks Cole},
 title = {Sol. State Phys.},
 url = {https://www.scribd.com/doc/207078972/Solid-State-Physics-Neil-W-Ashcroft-N-David-Mermin-Brooks-Cole-1976},
 year = {1976}
}

@book{Hahn1983,
 author = {T. Hahn},
 publisher = {D. Reidel Publushing Company},
 title = {International tables for ctystallography},
 year = {1983}
}

@book{Cohen1988,
 author = {Cohen, Marvin L. and Chelikowsky, James R.},
 title = {Electronic Structure and Optical Properties of Semiconductors},
 volume = {75},
 year = {1988},
 publisher = {Springer Berlin Heidelberg},
 isbn = {9783642970825, 9783642970801},
 source = {Crossref},
 issn = {0171-1873},
 doi = {10.1007/978-3-642-97080-1},
 url = {https://doi.org/10.1007/978-3-642-97080-1},
}

@article{Svane1997,
 author = {Svane, A. and Christensen, N. E. and Rodriguez, C. O. and Methfessel, M.},
 volume = {55},
 month = may,
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.55.12572},
 number = {18},
 pages = {12572-12577},
 url = {http://dx.doi.org/10.1103/physrevb.55.12572},
 source = {Crossref},
 journal = {Phys. Rev. B},
 year = {1997},
 issn = {0163-1829, 1095-3795},
 title = {Calculations of hyperfine parameters in tin compounds},
}

@article{Svane1987,
 author = {Svane, A. and Antoncik, E.},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevb.35.4611},
 month = apr,
 issn = {0163-1829},
 pages = {4611-4624},
 volume = {35},
 doi = {10.1103/physrevb.35.4611},
 publisher = {American Physical Society (APS)},
 number = {10},
 year = {1987},
 title = {Theoretical investigation of the isomer shifts of the $Sn^1$$^1$$^9$ Mössbauer isotope},
 journal = {Phys. Rev. B},
}

@article{Arnaud2000,
  title = {All-electron projector-augmented-wave ${GW}$ approximation: Application to the electronic properties of semiconductors},
  author = {Arnaud, B. and Alouani, M.},
  journal = {Phys. Rev. B},
  volume = {62},
  issue = {7},
  pages = {4464--4476},
  numpages = {0},
  year = {2000},
  month = {Aug},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.62.4464},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.62.4464},
}

@book{Greenwood1971,
 author = {Greenwood, N. N. and Gibb, T. C.},
 title = {M\"ossbauer Spectroscopy},
 publisher = {Springer Netherlands},
 year = {1971},
 address = {London},
 source = {Crossref},
 doi = {10.1007/978-94-009-5697-1},
 isbn = {9789400956995, 9789400956971},
 url = {https://doi.org/10.1007/978-94-009-5697-1},
}

@article{Xianyuxue1994,
 author = {Xue, X. and Stebbins, J. F. and Kanzaki, M.},
 journal = {Am. Mineral.},
 pages = {31--42},
 title = {Correlations between ${^{17}O}$ NMR parameters and
 local structure around oxygen in high-pressure silicates:
 {Implications} for the structure of silicate melts at high pressure},
 volume = {79},
 year = {1994},
 url = {https://pubs.geoscienceworld.org/msa/ammin/article-abstract/79/1-2/31/42852/correlations-between-17o-nmr-parameters-and-local},
}

@article{Pyykko2008,
 author = {Pyykkö, Pekka},
 title = {Year-2008 nuclear quadrupole moments},
 journal = {Mol. Phys.},
 year = {2008},
 volume = {106},
 pages = {1965-1974},
 publisher = {Informa UK Limited},
 number = {16-18},
 month = aug,
 doi = {10.1080/00268970802018367},
 source = {Crossref},
 url = {https://doi.org/10.1080/00268970802018367},
 issn = {0026-8976, 1362-3028},
}

@book{Slichter1978,
 author = {Slichter, Charles P.},
 title = {Principles of Magnetic Resonance},
 edition = {3rd},
 year = {1978},
 address = {New York},
 publisher = {Springer Berlin Heidelberg},
 url = {https://doi.org/10.1007/978-3-662-12784-1},
 source = {Crossref},
 issn = {0171-1873},
 doi = {10.1007/978-3-662-12784-1},
 isbn = {9783662127865, 9783662127841},
}

@article{Allen1983,
 author = {Allen, P. B. and Cardona, M.},
 doi = {10.1103/physrevb.27.4760},
 issn = {0163-1829},
 journal = {Phys. Rev. B},
 month = apr,
 number = {8},
 pages = {4760-4769},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Temperature dependence of the direct gap of Si and Ge},
 url = {https://doi.org/10.1103/physrevb.27.4760},
 volume = {27},
 year = {1983},
}

@incollection{Allen1996,
 author = {Allen, Philip B.},
 booktitle = {Quantum Theory of Real Materials},
 issn = {0893-3405},
 pages = {219-250},
 publisher = {Springer US},
 editors = {Chelikowski, J.R. and Louie, S.G.},
 source = {Crossref},
 title = {Boltzmann Theory and Resistivity of Metals},
 url = {http://www.springer.com/la/book/9780792396666},
 year = {1996},
}

@article{Allen2013,
 author = {Allen, P. B. and Berlijn, T. and Casavant, D. A. and Soler, J. M.},
 doi = {10.1103/physrevb.87.085322},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = feb,
 number = {8},
 pages = {085322},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Recovering hidden Bloch character: {Unfolding} electrons, phonons, and slabs},
 url = {https://doi.org/10.1103/physrevb.87.085322},
 volume = {87},
 year = {2013},
}

@book{Abrikosov1975,
 author = {Abrikosov, A.A. and Gorkov, L.P. and Dzyaloshinskii, E.},
 title = {Methods of quantum field theory in statistical physics},
 journal = {Dover, New-York},
 year = {1975},
 volume = {},
 pages = {},
 doi = {},
 numpages = {},
 publisher = {Dover, New-York},
}

@article{Allen1981,
 author = {Allen, P. B. and Cardona, M.},
 doi = {10.1103/physrevb.23.1495},
 issn = {0163-1829},
 journal = {Phys. Rev. B},
 month = feb,
 number = {4},
 pages = {1495-1505},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Theory of the temperature dependence of the direct gap of germanium},
 url = {https://doi.org/10.1103/physrevb.23.1495},
 volume = {23},
 year = {1981},
}

@article{Allen1976,
 author = {Allen, P B and Heine, V},
 doi = {10.1088/0022-3719/9/12/013},
 issn = {0022-3719},
 journal = {J. Phys. C: Solid State Phys.},
 month = jun,
 number = {12},
 pages = {2305-2312},
 publisher = {IOP Publishing},
 source = {Crossref},
 title = {Theory of the temperature dependence of electronic band structures},
 url = {https://doi.org/10.1088/0022-3719/9/12/013},
 volume = {9},
 year = {1976},
}

@article{Amadon2006,
 author = {Amadon, B. and Biermann, S. and Georges, A. and Aryasetiawan, F.},
 doi = {10.1103/physrevlett.96.066402},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = feb,
 number = {6},
 pages = {066402},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {{The α−γ Transition} of Cerium Is Entropy Driven},
 url = {https://doi.org/10.1103/physrevlett.96.066402},
 volume = {96},
 year = {2006},
}

@article{Allen1978,
 author = {Allen, P. B.},
 doi = {10.1103/physrevb.17.3725},
 issn = {0163-1829},
 journal = {Phys. Rev. B},
 month = may,
 number = {10},
 pages = {3725-3734},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {New method for solving Boltzmann's equation for electrons in metals},
 url = {https://doi.org/10.1103/physrevb.17.3725},
 volume = {17},
 year = {1978},
}

@article{Albrecht1998,
 author = {Albrecht, Stefan and Reining, Lucia and Del Sole, Rodolfo and Onida, Giovanni},
 doi = {10.1103/physrevlett.80.4510},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = may,
 number = {20},
 pages = {4510-4513},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Ab {InitioCalculation} of Excitonic Effects in the Optical Spectra of Semiconductors},
 url = {https://doi.org/10.1103/physrevlett.80.4510},
 volume = {80},
 year = {1998},
}


@article{Antipov2012,
  title = {Role of rotational symmetry in the magnetism of a multiorbital model},
  author = {Antipov, A. E. and Krivenko, I. S. and Anisimov, V. I. and Lichtenstein, A. I. and Rubtsov, A. N.},
  journal = {Phys. Rev. B},
  volume = {86},
  issue = {15},
  pages = {155107},
  numpages = {10},
  year = {2012},
  month = {Oct},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.86.155107},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.86.155107}
}

@article{Antonius2014,
 author = {Antonius, G. and Poncé, S. and Boulanger, P. and Côté, M. and Gonze, X.},
 doi = {10.1103/physrevlett.112.215501},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = may,
 number = {21},
 pages = {215501},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Many-Body Effects on the Zero-Point Renormalization of the Band Structure},
 url = {https://doi.org/10.1103/physrevlett.112.215501},
 volume = {112},
 year = {2014},
}

@article{Amadon2012,
 author = {Amadon, B},
 doi = {10.1088/0953-8984/24/7/075604},
 issn = {0953-8984, 1361-648X},
 journal = {J. Phys.: Condens. Matter},
 month = feb,
 number = {7},
 pages = {075604},
 publisher = {IOP Publishing},
 source = {Crossref},
 title = {A self-consistent {DFT} + {DMFT} scheme in the projector augmented wave method: {Applications} to cerium, $Ce_{2}O_3$ and {Pu2O3with} the Hubbard {I} solver and comparison to {DFT} {+U}},
 url = {https://doi.org/10.1088/0953-8984/24/7/075604},
 volume = {24},
 year = {2012},
}

@article{Amadon2008a,
 author = {Amadon, B. and Jollet, F. and Torrent, M.},
 doi = {10.1103/physrevb.77.155104},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = apr,
 number = {15},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {{γ and β cerium: LDA+U calculations} of ground-state parameters},
 url = {https://doi.org/10.1103/physrevb.77.155104},
 volume = {77},
 year = {2008},
 pages = {155104},
}

@article{Amadon2008,
 author = {Amadon, B. and Lechermann, F. and Georges, A. and Jollet, F. and Wehling, T. O. and Lichtenstein, A. I.},
 doi = {10.1103/physrevb.77.205112},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = may,
 number = {20},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals},
 url = {https://doi.org/10.1103/physrevb.77.205112},
 volume = {77},
 year = {2008},
 pages = {205112},
}

@article{Amadon2014,
 author = {Amadon, Bernard and Applencourt, Thomas and Bruneval, Fabien},
 doi = {10.1103/physrevb.89.125110},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = mar,
 number = {12},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Screened Coulomb interaction calculations: {Crpa} implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium},
 url = {https://doi.org/10.1103/physrevb.89.125110},
 volume = {89},
 year = {2014},
 pages = {125110},
}

@article{Amadon2016,
  author = {Amadon, Bernard},
  journal={Phys. Rev. B},
  volume = {94},
  pages = {115148},
  year = {2016},
  title= {First-principles DFT+DMFT calculations of structural properties of actinides: Role of Hund’s exchange, spin-orbit coupling, and crystal structure}, 
  doi = {10.1103/PhysRevB.94.115148}
}

@article{Antonius2015,
 author = {Antonius, G. and Poncé, S. and Lantagne-Hurtubise, E. and Auclair, G. and Gonze, X. and Côté, M.},
 doi = {10.1103/physrevb.92.085137},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = aug,
 number = {8},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Dynamical and anharmonic effects on the electron-phonon coupling and the zero-point renormalization of the electronic structure},
 url = {https://doi.org/10.1103/physrevb.92.085137},
 volume = {92},
 year = {2015},
 pages = {085137},
}

@article{Arponen1979,
 author = {Arponen, J and Pajanne, E},
 doi = {10.1088/0305-4608/9/12/009},
 issn = {0305-4608},
 journal = {J. Phys. F: Met. Phys.},
 month = dec,
 number = {12},
 pages = {2359-2376},
 publisher = {IOP Publishing},
 source = {Crossref},
 title = {Angular correlation in positron annihilation},
 url = {https://doi.org/10.1088/0305-4608/9/12/009},
 volume = {9},
 year = {1979},
}

@article{Ambrosetti2012,
 author = {Ambrosetti, A. and Silvestrelli, P. L.},
 title = {van der {Waals} interactions in density functional theory using Wannier functions: Improved $C_6$ and $C_3$ coefficients by a different approach},
 journal = {Phys. Rev. B},
 volume = {85},
 issue = {7},
 pages = {073101},
 numpages = {4},
 year = {2012},
 month = feb,
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.85.073101},
 url = {https://doi.org/10.1103/physrevb.85.073101},
 number = {7},
 source = {Crossref},
 issn = {1098-0121, 1550-235X},
}

@article{Aryasetiawan2006,
 author = {Aryasetiawan, F. and Karlsson, K. and Jepsen, O. and Schönberger, U.},
 doi = {10.1103/physrevb.74.125106},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = sep,
 number = {12},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Calculations of Hubbard U from first-principles},
 url = {https://doi.org/10.1103/physrevb.74.125106},
 volume = {74},
 year = {2006},
 pages = {125106},
}

@article{Audouze2006,
 author = {Audouze, Christophe and Jollet, François and Torrent, Marc and Gonze, Xavier},
 doi = {10.1103/physrevb.73.235101},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = jun,
 number = {23},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Projector augmented-wave approach to density-functional perturbation theory},
 url = {https://doi.org/10.1103/physrevb.73.235101},
 volume = {73},
 year = {2006},
 pages = {235101},
}

@article{Anisimov1991,
 author = {Anisimov, V. I. and Gunnarsson, O.},
 doi = {10.1103/physrevb.43.7570},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = apr,
 number = {10},
 pages = {7570-7574},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Density-functional calculation of effective Coulomb interactions in metals},
 url = {https://doi.org/10.1103/physrevb.43.7570},
 volume = {43},
 year = {1991},
}

@article{Anisimov1991a,
  title = {Band theory and Mott insulators: Hubbard U instead of Stoner I},
  author = {Anisimov, Vladimir I. and Zaanen, Jan and Andersen, Ole K.},
  journal = {Phys. Rev. B},
  volume = {44},
  issue = {3},
  pages = {943--954},
  numpages = {0},
  year = {1991},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.44.943},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.44.943}
}

@article{Audouze2008,
 author = {Audouze, Christophe and Jollet, François and Torrent, Marc and Gonze, Xavier},
 doi = {10.1103/physrevb.78.035105},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = jul,
 number = {3},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms at the density-functional perturbation theory level},
 url = {https://doi.org/10.1103/physrevb.78.035105},
 volume = {78},
 year = {2008},
 pages = {035105},
}

@article{Amadon2015,
 author = {Amadon, Bernard and Gerossier, Alexis},
 doi = {10.1103/physrevb.91.161103},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = apr,
 number = {16},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Comparative analysis of models for the α−γ phase transition in cerium: {A} {DFT+DMFT} study using Wannier orbitals},
 url = {https://doi.org/10.1103/physrevb.91.161103},
 volume = {91},
 year = {2015},
 pages = {161103},
}

@book{Bader1994,
 author = {Bader, R.F.W.},
 title = {Atoms in Molecules: {A} Quantum Theory},
 series = {International series of monographs on chemistry},
 url = {https://books.google.be/books?id=sDptAQAACAAJ},
 year = {1994},
 publisher = {Clarendon Press},
}

@article{Baroni1987,
 author = {Baroni, Stefano and Giannozzi, Paolo and Testa, Andrea},
 doi = {10.1103/physrevlett.58.1861},
 issn = {0031-9007},
 journal = {Phys. Rev. Lett.},
 month = may,
 number = {18},
 pages = {1861-1864},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Green's-function approach to linear response in solids},
 url = {https://doi.org/10.1103/physrevlett.58.1861},
 volume = {58},
 year = {1987},
}

@article{Bengone2000,
 author = {Bengone, O. and Alouani, M. and Blöchl, P. and Hugel, J.},
 doi = {10.1103/physrevb.62.16392},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = dec,
 number = {24},
 pages = {16392-16401},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Implementation of the projector augmented-wave {LDA+U} method: {Application} to the electronic structure of {NiO}},
 url = {https://doi.org/10.1103/physrevb.62.16392},
 volume = {62},
 year = {2000},
}

@article{Becke1990,
 author = {Becke, A. D. and Edgecombe, K. E.},
 doi = {10.1063/1.458517},
 issn = {0021-9606, 1089-7690},
 journal = {The Journal of Chemical Physics},
 month = may,
 number = {9},
 pages = {5397-5403},
 publisher = {AIP Publishing},
 source = {Crossref},
 title = {A simple measure of electron localization in atomic and molecular systems},
 url = {https://doi.org/10.1063/1.458517},
 volume = {92},
 year = {1990},
}

@article{Becke2006,
author = {Becke, Axel D. and Johnson, Erin R.},
title = {A simple effective potential for exchange},
journal = {The Journal of Chemical Physics},
volume = {124},
number = {22},
pages = {221101},
year = {2006},
doi = {10.1063/1.2213970},
URL = {https://doi.org/10.1063/1.2213970},
eprint = {https://doi.org/10.1063/1.2213970}
}


@article{Bachelet1982,
 author = {Bachelet, G. B. and Hamann, D. R. and Schlüter, M.},
 doi = {10.1103/physrevb.26.4199},
 issn = {0163-1829},
 journal = {Phys. Rev. B},
 month = oct,
 number = {8},
 pages = {4199-4228},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Pseudopotentials that work: {From} H to Pu},
 url = {https://doi.org/10.1103/physrevb.26.4199},
 volume = {26},
 year = {1982},
}

@article{Benedict1998,
 author = {Benedict, Lorin X. and Shirley, Eric L. and Bohn, Robert B.},
 doi = {10.1103/physrevlett.80.4514},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = may,
 number = {20},
 pages = {4514-4517},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Optical Absorption of Insulators and the Electron-Hole Interaction: An ab initio Calculation},
 url = {https://doi.org/10.1103/physrevlett.80.4514},
 volume = {80},
 year = {1998},
}

@article{Barbiellini1996,
 author = {Barbiellini, B. and Puska, M. J. and Korhonen, T. and Harju, A. and Torsti, T. and Nieminen, R. M.},
 doi = {10.1103/physrevb.53.16201},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = jun,
 number = {24},
 pages = {16201-16213},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Calculation of positron states and annihilation in solids: {A} density-gradient-correction scheme},
 url = {https://doi.org/10.1103/physrevb.53.16201},
 volume = {53},
 year = {1996},
}

@article{Baroni2001,
 author = {Baroni, Stefano and de Gironcoli, Stefano and Dal Corso, Andrea and Giannozzi, Paolo},
 journal = {Rev. Mod. Phys.},
 pages = {515-562},
 title = {Phonons and related crystal properties from density-functional perturbation theory},
 volume = {73},
 year = {2001},
 doi = {10.1103/revmodphys.73.515},
 number = {2},
 source = {Crossref},
 url = {https://doi.org/10.1103/revmodphys.73.515},
 publisher = {American Physical Society (APS)},
 issn = {0034-6861, 1539-0756},
 month = jul,
}

@article{Blancoa1997,
 author = {Blanco, Miguel A. and Flórez, M. and Bermejo, M.},
 doi = {10.1016/s0166-1280(97)00185-1},
 issn = {0166-1280},
 journal = {J. Mol. Struct. THEOCHEM},
 month = dec,
 number = {1-3},
 pages = {19-27},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Evaluation of the rotation matrices in the basis of real spherical harmonics},
 url = {https://doi.org/10.1016/s0166-1280(97)00185-1},
 volume = {419},
 year = {1997},
}

@article{Boehnke2011,
  title = {Orthogonal polynomial representation of imaginary-time Green's functions},
  author = {Boehnke, Lewin and Hafermann, Hartmut and Ferrero, Michel and Lechermann, Frank and Parcollet, Olivier},
  journal = {Phys. Rev. B},
  volume = {84},
  issue = {7},
  pages = {075145},
  numpages = {13},
  year = {2011},
  month = {Aug},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.84.075145},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.84.075145}
}


@article{Aryasetiawan2004,
 author = {Aryasetiawan, F. and Imada, M. and Georges, A. and Kotliar, G. and Biermann, S. and Lichtenstein, A. I.},
 doi = {10.1103/physrevb.70.195104},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = nov,
 number = {19},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Frequency-dependent local interactions and low-energy effective models from electronic structure calculations},
 url = {https://doi.org/10.1103/physrevb.70.195104},
 volume = {70},
 year = {2004},
 pages = {195104},
}

@article{Bloechl1994,
 author = {Blöchl, P. E.},
 doi = {10.1103/physrevb.50.17953},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = dec,
 number = {24},
 pages = {17953-17979},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Projector augmented-wave method},
 url = {https://doi.org/10.1103/physrevb.50.17953},
 volume = {50},
 year = {1994},
}

@article{Bergeron2016,
 author = {Bergeron, Dominic and Tremblay, A.-M. S.},
 doi = {10.1103/physreve.94.023303},
 issn = {2470-0045, 2470-0053},
 journal = {Phys. Rev. E},
 month = aug,
 number = {2},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Algorithms for optimized maximum entropy and diagnostic tools for analytic continuation},
 url = {https://doi.org/10.1103/physreve.94.023303},
 volume = {94},
 year = {2016},
 pages = {023303},
}

@article{Bieder2014,
 author = {Bieder, J. and Amadon, B.},
 doi = {10.1103/physrevb.89.195132},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = may,
 number = {19},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Thermodynamics of the α-γ transition in cerium from first principles},
 url = {https://doi.org/10.1103/physrevb.89.195132},
 volume = {89},
 year = {2014},
 pages = {195132},
}

@article{Bruneval2006,
 author = {Bruneval, Fabien and Vast, Nathalie and Reining, Lucia},
 doi = {10.1103/physrevb.74.045102},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = jul,
 number = {4},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Effect of self-consistency on quasiparticles in solids},
 url = {https://doi.org/10.1103/physrevb.74.045102},
 volume = {74},
 year = {2006},
 pages = {045102},
}

@article{Bockstedte1997,
 author = {Bockstedte, Michel and Kley, Alexander and Neugebauer, Jörg and Scheffler, Matthias},
 doi = {10.1016/s0010-4655(97)00117-3},
 issn = {0010-4655},
 journal = {Comput. Phys. Commun.},
 month = dec,
 number = {1-3},
 pages = {187-222},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Density-functional theory calculations for poly-atomic systems: {Electronic} structure, static and elastic properties and ab initio molecular dynamics},
 url = {https://doi.org/10.1016/s0010-4655(97)00117-3},
 volume = {107},
 year = {1997},
}

@article{Bousquet2011,
 author = {Bousquet, Eric and Spaldin, Nicola A. and Delaney, Kris T.},
 doi = {10.1103/physrevlett.106.107202},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = mar,
 number = {10},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Unexpectedly Large Electronic Contribution to Linear Magnetoelectricity},
 url = {https://doi.org/10.1103/physrevlett.106.107202},
 volume = {106},
 year = {2011},
 pages = {107202},
}

@article{Stengel2009,
 author = {Stengel, Massimiliano and Spaldin, Nicola A. and Vanderbilt, David},
 doi = {10.1038/nphys1185},
 number = {4},
 pages = {304-308},
 source = {Crossref},
 url = {http://dx.doi.org/10.1038/nphys1185},
 volume = {5},
 journal = {Nature Phys},
 publisher = {Springer Nature},
 title = {Electric displacement as the fundamental variable in electronic-structure calculations},
 issn = {1745-2473, 1745-2481},
 year = {2009},
 month = feb,
}

@article{Boronski1986,
 author = {Boro\'nski, E. and Nieminen, R. M.},
 doi = {10.1103/physrevb.34.3820},
 issn = {0163-1829},
 journal = {Phys. Rev. B},
 month = sep,
 number = {6},
 pages = {3820-3831},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Electron-positron density-functional theory},
 url = {https://doi.org/10.1103/physrevb.34.3820},
 volume = {34},
 year = {1986},
}

@article{Bottin2008,
 author = {Bottin, François and Leroux, Stéphane and Knyazev, Andrew and Zérah, Gilles},
 doi = {10.1016/j.commatsci.2007.07.019},
 issn = {0927-0256},
 journal = {Computational Materials Science},
 month = apr,
 number = {2},
 pages = {329-336},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Large-scale ab initio calculations based on three levels of parallelization},
 url = {https://doi.org/10.1016/j.commatsci.2007.07.019},
 volume = {42},
 year = {2008},
}

@article{Bloechl1994a,
 author = {Blöchl, Peter E. and Jepsen, O. and Andersen, O. K.},
 doi = {10.1103/physrevb.49.16223},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = jun,
 number = {23},
 pages = {16223-16233},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Improved tetrahedron method for Brillouin-zone integrations},
 url = {https://doi.org/10.1103/physrevb.49.16223},
 volume = {49},
 year = {1994},
}

@article{Campillo1998,
 author = {Campillo, I. and Pitarke, J. M. and Eguiluz, A. G.},
 doi = {10.1103/physrevb.58.10307},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = oct,
 number = {16},
 pages = {10307-10314},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Electronic stopping power of aluminum crystal},
 url = {https://doi.org/10.1103/physrevb.58.10307},
 volume = {58},
 year = {1998},
}

@article{Calloni2005,
 author = {Calloni, A. and Dupasquier, A. and Ferragut, R. and Folegati, P. and Iglesias, M. M. and Makkonen, I. and Puska, M. J.},
 doi = {10.1103/physrevb.72.054112},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = aug,
 number = {5},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Positron localization effects on the Doppler broadening of the annihilation line: {Aluminum} as a case study},
 url = {https://doi.org/10.1103/physrevb.72.054112},
 volume = {72},
 year = {2005},
 pages = {054112},
}

@article{Bruneval2012,
 author = {Bruneval, Fabien},
 doi = {10.1103/physrevlett.108.256403},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = jun,
 number = {25},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Range-Separated Approach to the {RPA} Correlation Applied to the van der Waals Bond and to Diffusion of Defects},
 url = {https://doi.org/10.1103/physrevlett.108.256403},
 volume = {108},
 year = {2012},
 pages = {256403},
}

@article{Cappellini1993,
 author = {Cappellini, G. and Del Sole, R. and Reining, Lucia and Bechstedt, F.},
 doi = {10.1103/physrevb.47.9892},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = apr,
 number = {15},
 pages = {9892-9895},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Model dielectric function for semiconductors},
 url = {https://doi.org/10.1103/physrevb.47.9892},
 volume = {47},
 year = {1993},
}

@article{Bruneval2014,
 author = {Bruneval, Fabien and Crocombette, Jean-Paul and Gonze, Xavier and Dorado, Boris and Torrent, Marc and Jollet, François},
 doi = {10.1103/physrevb.89.045116},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = jan,
 number = {4},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Consistent treatment of charged systems within periodic boundary conditions: {The} projector augmented-wave and pseudopotential methods revisited},
 url = {https://doi.org/10.1103/physrevb.89.045116},
 volume = {89},
 year = {2014},
 pages = {045116},
}

@article{Caracas2007,
 author = {Caracas, Razvan and Cohen, R. E.},
 doi = {10.1063/1.2776370},
 issn = {0003-6951, 1077-3118},
 journal = {Appl. Phys. Lett.},
 month = aug,
 number = {9},
 pages = {092902},
 publisher = {AIP Publishing},
 source = {Crossref},
 title = {Prediction of polar ordered oxynitride perovskites},
 url = {https://doi.org/10.1063/1.2776370},
 volume = {91},
 year = {2007},
}

@article{Caracas2007a,
 author = {Caracas, Razvan and Cohen, R. E.},
 doi = {10.1103/physrevb.76.184101},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = nov,
 number = {18},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Post-perovskite phase in selected sesquioxides from density-functional calculations},
 url = {https://doi.org/10.1103/physrevb.76.184101},
 volume = {76},
 year = {2007},
 pages = {184101},
}

@article{Caracas2008,
 author = {Caracas, Razvan},
 doi = {10.1103/physrevlett.101.085502},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = aug,
 number = {8},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Dynamical Instabilities of Ice {X}},
 url = {https://doi.org/10.1103/physrevlett.101.085502},
 volume = {101},
 year = {2008},
 pages = {085502},
}

@article{Cheetham1983,
  title = {Magnetic ordering and exchange effects in the antiferromagnetic solid solutions Mn$_{x}$Ni$_1$$_-$$_x$O},
  author = {Cheetham, A. K. and Hope, D. A. O.},
  journal = {Phys. Rev. B},
  volume = {27},
  issue = {11},
  pages = {6964--6967},
  numpages = {0},
  year = {1983},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.27.6964},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.27.6964}
}


@article{Bruneval2008,
 author = {Bruneval, Fabien and Gonze, Xavier},
 doi = {10.1103/physrevb.78.085125},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = aug,
 number = {8},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {{Accurate GW self}-energies in a plane-wave basis using only a few empty states: {Towards} large systems},
 url = {https://doi.org/10.1103/physrevb.78.085125},
 volume = {78},
 year = {2008},
 pages = {085125},
}

@book{Daubechies1992,
 author = {Daubechies, Ingrid},
 title = {Ten Lectures on Wavelets},
 isbn = {9780898712742, 9781611970104},
 lccn = {lc92013201},
 series = {CBMS-NSF Regional Conference Series in Applied Mathematics},
 url = {https://doi.org/10.1137/1.9781611970104},
 year = {1992},
 publisher = {Society for Industrial and Applied Mathematics},
 doi = {10.1137/1.9781611970104},
 source = {Crossref},
 month = jan,
}

@book{Coleman2015,
 author = {Coleman, Piers},
 doi = {10.1017/cbo9781139020916},
 publisher = {Cambridge University Press},
 source = {Crossref},
 title = {Introduction to Many-Body Physics},
 url = {https://doi.org/10.1017/cbo9781139020916},
 year = {2015},
 isbn = {9781139020916},
}

@article{Espejo2012,
 author = {Espejo, C. and Rangel, T. and Pouillon, Y. and Romero, A.H. and Gonze, X.},
 doi = {10.1016/j.cpc.2011.11.003},
 issn = {0010-4655},
 journal = {Comput. Phys. Commun.},
 month = mar,
 number = {3},
 pages = {480-485},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Wannier functions approach to van der Waals interactions in {ABINIT}},
 url = {https://doi.org/10.1016/j.cpc.2011.11.003},
 volume = {183},
 year = {2012},
}

@article{Czyzyk1994,
 author = {Czyżyk, M. T. and Sawatzky, G. A.},
 doi = {10.1103/physrevb.49.14211},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = may,
 number = {20},
 pages = {14211-14228},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Local-density functional and on-site correlations: The electronic structure of La2CuO4 and LaCuO3},
 url = {https://doi.org/10.1103/physrevb.49.14211},
 volume = {49},
 year = {1994},
}

@article{Ferreira2008,
 author = {Ferreira, Luiz G. and Marques, Marcelo and Teles, Lara K.},
 doi = {10.1103/physrevb.78.125116},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = sep,
 number = {12},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Approximation to density functional theory for the calculation of band gaps of semiconductors},
 url = {https://doi.org/10.1103/physrevb.78.125116},
 volume = {78},
 year = {2008},
 pages = {125116},
}

@book{Fetter1971,
 author = {Fetter, A.L. and Walecka, J.D.},
 journal = {McGraw-Hill, New York},
 pages = {},
 publisher = {McGraw-Hill, New York},
 title = {Quantum Theory of Many-Particle Systems},
 volume = {},
 year = {1971},
}

@PHDTHESIS{Cococcioni2002,
  author = {Cococcioni, M.},
  title = {A LDA+U study of selected iron compounds},
  school = {SISSA},
  year = {2002},
  owner = {amadonb},
  timestamp = {2018.06.12},
  url = {https://iris.sissa.it/handle/20.500.11767/3939#}
}

@article{Cococcioni2005,
 author = {Cococcioni, Matteo and de Gironcoli, Stefano},
 doi = {10.1103/physrevb.71.035105},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = jan,
 number = {3},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Linear response approach to the calculation of the effective interaction parameters in the LDA+U method},
 url = {https://doi.org/10.1103/physrevb.71.035105},
 volume = {71},
 year = {2005},
 pages = {035105},
}

@article{Dederichs1984,
  title = {Ground States of Constrained Systems: Application to Cerium Impurities},
  author = {Dederichs, P. H. and Bl\"ugel, S. and Zeller, R. and Akai, H.},
  journal = {Phys. Rev. Lett.},
  volume = {53},
  issue = {26},
  pages = {2512--2515},
  numpages = {0},
  year = {1984},
  month = {Dec},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.53.2512},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.53.2512}
}


@article{Dion2004,
 author = {Dion, M. and Rydberg, H. and Schröder, E. and Langreth, D. C. and Lundqvist, B. I.},
 doi = {10.1103/physrevlett.92.246401},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = jun,
 number = {24},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Van der Waals Density Functional for General Geometries},
 url = {https://doi.org/10.1103/physrevlett.92.246401},
 volume = {92},
 year = {2004},
 pages = {246401},
}

@article{Fresard1997,
 author = {Frésard, Raymond and Kotliar, Gabriel},
 doi = {10.1103/physrevb.56.12909},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = nov,
 number = {20},
 pages = {12909-12915},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Interplay of Mott transition and ferromagnetism in the orbitally degenerate Hubbard model},
 url = {https://doi.org/10.1103/physrevb.56.12909},
 volume = {56},
 year = {1997},
}

@article{Casida1998,
 author = {Casida, Mark E. and Jamorski, Christine and Casida, Kim C. and Salahub, Dennis R.},
 doi = {10.1063/1.475855},
 issn = {0021-9606, 1089-7690},
 journal = {The Journal of Chemical Physics},
 month = mar,
 number = {11},
 pages = {4439-4449},
 publisher = {AIP Publishing},
 source = {Crossref},
 title = {Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory: {Characterization} and correction of the time-dependent local density approximation ionization threshold},
 url = {https://doi.org/10.1063/1.475855},
 volume = {108},
 year = {1998},
}

@incollection{Casida1995,
 author = {Casida, Mark E.},
 doi = {10.1142/9789812830586_0005},
 pages = {155-192},
 source = {Crossref},
 url = {http://dx.doi.org/10.1142/9789812830586_0005},
 booktitle = {Recent Advances in Density Functional Methods},
 publisher = {WORLD SCIENTIFIC},
 title = {Time-Dependent Density Functional Response Theory for Molecules},
 issn = {2010-197X},
 isbn = {9789810224424, 9789812830586},
 year = {1995},
 month = nov,
}

@article{Folegati2007,
 author = {Folegati, P. and Makkonen, I. and Ferragut, R. and Puska, M. J.},
 doi = {10.1103/physrevb.75.054201},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = feb,
 number = {5},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Analysis of electron-positron momentum spectra of metallic alloys as supported by first-principles calculations},
 url = {https://doi.org/10.1103/physrevb.75.054201},
 volume = {75},
 year = {2007},
 pages = {054201},
}

@article{Freund1995,
 author = {Freund, Roland W. and Nachtigal, Noël M.},
 doi = {10.1016/0168-9274(95)00089-5},
 issn = {0168-9274},
 journal = {Applied Numerical Mathematics},
 month = dec,
 number = {3},
 pages = {319-341},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Software for simplified {Lanczos} and {QMR} algorithms},
 url = {https://doi.org/10.1016/0168-9274(95)00089-5},
 volume = {19},
 year = {1995},
}

@article{Fuchs1999,
 author = {Fuchs, Martin and Scheffler, Matthias},
 doi = {10.1016/s0010-4655(98)00201-x},
 issn = {0010-4655},
 journal = {Comput. Phys. Commun.},
 month = jun,
 number = {1},
 pages = {67-98},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory},
 url = {https://doi.org/10.1016/s0010-4655(98)00201-x},
 volume = {119},
 year = {1999},
}

@article{Casida1998a,
author = {Casida, Mark E. and Casida, Kim C. and Salahub, Dennis R.},
title = {Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's 1A1 manifold},
journal = {International Journal of Quantum Chemistry},
volume = {70},
number = {4-5},
publisher = {John Wiley & Sons, Inc.},
issn = {1097-461X},
url = {https://doi.org/10.1002/(SICI)1097-461X(1998)70:4/5%3C933::AID-QUA39%3E3.0.CO;2-Z},
pages = {933--941},
keywords = {time-dependent density-functional theory, excited state surfaces, avoided crossings},
year = {1998},
}

@article{Garrity2014,
 author = {Garrity, Kevin F. and Bennett, Joseph W. and Rabe, Karin M. and Vanderbilt, David},
 doi = {10.1016/j.commatsci.2013.08.053},
 issn = {0927-0256},
 journal = {Computational Materials Science},
 month = jan,
 pages = {446-452},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Pseudopotentials for high-throughput {DFT} calculations},
 url = {https://doi.org/10.1016/j.commatsci.2013.08.053},
 volume = {81},
 year = {2014},
}

@article{Genovese2008,
 author = {Genovese, Luigi and Neelov, Alexey and Goedecker, Stefan and Deutsch, Thierry and Ghasemi, Seyed Alireza and Willand, Alexander and Caliste, Damien and Zilberberg, Oded and Rayson, Mark and Bergman, Anders and Schneider, Reinhold},
 doi = {10.1063/1.2949547},
 issn = {0021-9606, 1089-7690},
 journal = {The Journal of Chemical Physics},
 month = jul,
 number = {1},
 pages = {014109},
 publisher = {AIP Publishing},
 source = {Crossref},
 title = {Daubechies wavelets as a basis set for density functional pseudopotential calculations},
 url = {https://doi.org/10.1063/1.2949547},
 volume = {129},
 year = {2008},
}

@article{Geneste2012,
 author = {Geneste, Grégory and Torrent, Marc and Bottin, François and Loubeyre, Paul},
 doi = {10.1103/physrevlett.109.155303},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = oct,
 number = {15},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Strong Isotope Effect in Phase {II} of Dense Solid Hydrogen and Deuterium},
 url = {https://doi.org/10.1103/physrevlett.109.155303},
 volume = {109},
 year = {2012},
 pages = {155303},
}

@article{Geneste2015,
 author = {Geneste, Grégory and Ottochian, Alistar and Hermet, Jessica and Dezanneau, Guilhem},
 doi = {10.1039/c5cp01216c},
 issn = {1463-9076, 1463-9084},
 journal = {Phys. Chem. Chem. Phys.},
 number = {29},
 pages = {19104-19118},
 publisher = {Royal Society of Chemistry (RSC)},
 source = {Crossref},
 title = {Proton transport in barium stannate: {Classical,} semi-classical and quantum regimes},
 url = {https://doi.org/10.1039/c5cp01216c},
 volume = {17},
 year = {2015},
}

@article{Genovese2009,
 author = {Genovese, Luigi and Ospici, Matthieu and Deutsch, Thierry and Méhaut, Jean-François and Neelov, Alexey and Goedecker, Stefan},
 doi = {10.1063/1.3166140},
 issn = {0021-9606, 1089-7690},
 journal = {The Journal of Chemical Physics},
 month = jul,
 number = {3},
 pages = {034103},
 publisher = {AIP Publishing},
 source = {Crossref},
 title = {Density functional theory calculation on many-cores hybrid central processing unit-graphic processing unit architectures},
 url = {https://doi.org/10.1063/1.3166140},
 volume = {131},
 year = {2009},
}

@inproceedings{Georges2004,
 author = {Georges, Antoine},
 booktitle = {AIP Conference Proceedings},
 doi = {10.1063/1.1800733},
 issn = {0094-243X},
 publisher = {AIP},
 source = {Crossref},
 title = {Strongly Correlated Electron Materials: {Dynamical} Mean-Field Theory and Electronic Structure},
 url = {http://dx.doi.org/10.1063/1.1800733},
 year = {2004},
}

@article{Goedecker1996,
 author = {Goedecker, S. and Teter, M. and Hutter, J.},
 doi = {10.1103/physrevb.54.1703},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = jul,
 number = {3},
 pages = {1703-1710},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Separable dual-space {Gaussian} pseudopotentials},
 url = {https://doi.org/10.1103/physrevb.54.1703},
 volume = {54},
 year = {1996},
}

@article{Gillet2017,
 author = {Gillet, Yannick and Kontur, Stefan and Giantomassi, Matteo and Draxl, Claudia and Gonze, Xavier},
 doi = {10.1038/s41598-017-07682-y},
 issn = {2045-2322},
 journal = {Sci Rep},
 month = aug,
 number = {1},
 publisher = {Springer Nature},
 source = {Crossref},
 title = {Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction},
 url = {https://doi.org/10.1038/s41598-017-07682-y},
 volume = {7},
 year = {2017},
 pages = {7344},
}

@article{Georges1996,
 author = {Georges, Antoine and Kotliar, Gabriel and Krauth, Werner and Rozenberg, Marcelo J.},
 doi = {10.1103/revmodphys.68.13},
 issn = {0034-6861, 1539-0756},
 journal = {Rev. Mod. Phys.},
 month = jan,
 number = {1},
 pages = {13-125},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions},
 url = {https://doi.org/10.1103/revmodphys.68.13},
 volume = {68},
 year = {1996},
}

@article{Ghosez1998,
 author = {Ghosez, Ph. and Michenaud, J.-P. and Gonze, X.},
 journal = {Phys. Rev. B},
 pages = {6224-6240},
 title = {Dynamical atomic charges: The case of {ABO$_3$} compounds},
 url = {https://doi.org/10.1103/physrevb.58.6224},
 volume = {58},
 year = {1998},
 doi = {10.1103/physrevb.58.6224},
 number = {10},
 source = {Crossref},
 publisher = {American Physical Society (APS)},
 issn = {0163-1829, 1095-3795},
 month = sep,
}

@article{Ghosez2000,
 author = {Ghosez, Philippe and Gonze, Xavier},
 doi = {10.1088/0953-8984/12/43/308},
 number = {43},
 pages = {9179-9188},
 source = {Crossref},
 url = {http://dx.doi.org/10.1088/0953-8984/12/43/308},
 volume = {12},
 journal = {J. Phys.: Condens. Matter},
 publisher = {IOP Publishing},
 title = {Band-by-band decompositions of the Born effective charges},
 issn = {0953-8984, 1361-648X},
 year = {2000},
 month = oct,
}

@article{Giannozzi1991,
 author = {Giannozzi, Paolo and de Gironcoli, Stefano and Pavone, Pasquale and Baroni, Stefano},
 journal = {Phys. Rev. B},
 pages = {7231},
 title = {Ab initio calculation of phonon dispersions in semiconductors},
 url = {https://doi.org/10.1103/PhysRevB.43.7231},
 volume = {43},
 year = {1991},
}

@article{Giannozzi2009,
 author = {Giannozzi, Paolo and Baroni, Stefano and Bonini, Nicola and Calandra, Matteo and Car, Roberto and Cavazzoni, Carlo and Ceresoli, Davide and Chiarotti, Guido L and Cococcioni, Matteo and Dabo, Ismaila and Dal Corso, Andrea and de Gironcoli, Stefano and Fabris, Stefano and Fratesi, Guido and Gebauer, Ralph and Gerstmann, Uwe and Gougoussis, Christos and Kokalj, Anton and Lazzeri, Michele and Martin-Samos, Layla and Marzari, Nicola and Mauri, Francesco and Mazzarello, Riccardo and Paolini, Stefano and Pasquarello, Alfredo and Paulatto, Lorenzo and Sbraccia, Carlo and Scandolo, Sandro and Sclauzero, Gabriele and Seitsonen, Ari P and Smogunov, Alexander and Umari, Paolo and Wentzcovitch, Renata M},
 doi = {10.1088/0953-8984/21/39/395502},
 issn = {0953-8984, 1361-648X},
 journal = {J. Phys.: Condens. Matter},
 month = sep,
 number = {39},
 pages = {395502},
 publisher = {IOP Publishing},
 source = {Crossref},
 title = {{QUANTUM} {ESPRESSO:} {A} modular and open-source software project for quantum simulations of materials},
 url = {https://doi.org/10.1088/0953-8984/21/39/395502},
 volume = {21},
 year = {2009},
}

@article{Umari2003,
 author = {Umari, P. and Gonze, Xavier and Pasquarello, Alfredo},
 doi = {10.1103/physrevlett.90.027401},
 number = {2},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevlett.90.027401},
 volume = {90},
 journal = {Phys. Rev. Lett.},
 publisher = {American Physical Society (APS)},
 title = {Concentration of Small Ring Structures in Vitreous Silica from a First-Principles Analysis of the {Raman} Spectrum},
 issn = {0031-9007, 1079-7114},
 year = {2003},
 month = jan,
}


@article{Godby1989,
 author = {Godby, R. W. and Needs, R. J.},
 doi = {10.1103/physrevlett.62.1169},
 issn = {0031-9007},
 journal = {Phys. Rev. Lett.},
 month = mar,
 number = {10},
 pages = {1169-1172},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Metal-insulator transition in Kohn-Sham theory and quasiparticle theory},
 url = {https://doi.org/10.1103/physrevlett.62.1169},
 volume = {62},
 year = {1989},
}

@article{Giantomassi2011,
 author = {Giantomassi, M. and Stankovski, M. and Shaltaf, R. and Grüning, M. and Bruneval, F. and Rinke, P. and Rignanese, G.-M.},
 doi = {10.1002/pssb.201046094},
 issn = {0370-1972},
 journal = {phys. stat. sol. (b)},
 month = jan,
 number = {2},
 pages = {275-289},
 publisher = {Wiley-Blackwell},
 source = {Crossref},
 title = {Electronic properties of interfaces and defects from many-body perturbation theory: {Recent} developments and applications},
 url = {https://doi.org/10.1002/pssb.201046094},
 volume = {248},
 year = {2011},
}

@article{Gillet2016,
 author = {Gillet, Yannick and Giantomassi, Matteo and Gonze, Xavier},
 doi = {10.1016/j.cpc.2016.02.008},
 issn = {0010-4655},
 journal = {Comput. Phys. Commun.},
 month = jun,
 pages = {83-93},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Efficient on-the-fly interpolation technique for {Bethe–Salpeter} calculations of optical spectra},
 url = {https://doi.org/10.1016/j.cpc.2016.02.008},
 volume = {203},
 year = {2016},
}

@article{Gonze1995,
 author = {Gonze, Xavier},
 doi = {10.1103/physreva.52.1096},
 issn = {1050-2947, 1094-1622},
 journal = {Phys. Rev. A},
 month = aug,
 number = {2},
 pages = {1096-1114},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Adiabatic density-functional perturbation theory},
 url = {https://doi.org/10.1103/physreva.52.1096},
 volume = {52},
 year = {1995},
}

@article{Gonze1995a,
 author = {Gonze, X. and Ghosez, Ph. and Godby, R. W.},
 journal = {Phys. Rev. Lett.},
 pages = {4035-4038},
 title = {Density-Polarization Functional Theory of the Response of a Periodic Insulating Solid to an Electric Field},
 url = {https://doi.org/10.1103/physrevlett.74.4035},
 volume = {74},
 year = {1995},
 doi = {10.1103/physrevlett.74.4035},
 number = {20},
 source = {Crossref},
 publisher = {American Physical Society (APS)},
 issn = {0031-9007, 1079-7114},
 month = may,
}

@article{Gonze1991,
 author = {Gonze, Xavier and Stumpf, Roland and Scheffler, Matthias},
 doi = {10.1103/physrevb.44.8503},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = oct,
 number = {16},
 pages = {8503-8513},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Analysis of separable potentials},
 url = {https://doi.org/10.1103/physrevb.44.8503},
 volume = {44},
 year = {1991},
}

@article{Gillet2013,
 author = {Gillet, Yannick and Giantomassi, Matteo and Gonze, Xavier},
 doi = {10.1103/physrevb.88.094305},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = sep,
 number = {9},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {First-principles study of excitonic effects in Raman intensities},
 url = {https://doi.org/10.1103/physrevb.88.094305},
 volume = {88},
 year = {2013},
 pages = {094305},
}

@article{Gonze1997,
 author = {Gonze, Xavier},
 doi = {10.1103/physrevb.55.10337},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = apr,
 number = {16},
 pages = {10337-10354},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {First-principles responses of solids to atomic displacements and homogeneous electric fields: {Implementation} of a conjugate-gradient algorithm},
 url = {https://doi.org/10.1103/physrevb.55.10337},
 volume = {55},
 year = {1997},
}

@article{Gonze2005,
 author = {Gonze, X. and Rignanese, G.-M. and Verstraete, M. and Beuken, J.-M. and Pouillon, Y. and Caracas, R. and Jollet, F. and Torrent, M. and Zerah, G. and Mikami, M. and Ghosez, Ph. and Veithen, M. and Raty, J.-Y. and Olevano, V. and Bruneval, F. and Reining, L. and Godby, R. and Onida, G. and D.C. Allan, D.R. Hamann},
 doi = {10.1524/zkri.220.5.558.65066},
 issn = {2196-7105, 2194-4946},
 journal = {Zeitschrift für Kristallographie - Crystalline Materials},
 month = jan,
 number = {5/6},
 pages = {558-562},
 publisher = {Walter de Gruyter GmbH},
 source = {Crossref},
 title = {A brief introduction to the {ABINIT} software package},
 volume = {220},
 year = {2005},
}

@article{Gonze2009,
 author = {Gonze, X. and Amadon, B. and Anglade, P.-M. and Beuken, J.-M. and Bottin, F. and Boulanger, P. and Bruneval, F. and Caliste, D. and Caracas, R. and Côté, M. and Deutsch, T. and Genovese, L. and Ghosez, Ph. and Giantomassi, M. and Goedecker, S. and Hamann, D.R. and Hermet, P. and Jollet, F. and Jomard, G. and Leroux, S. and Mancini, M. and Mazevet, S. and Oliveira, M.J.T. and Onida, G. and Pouillon, Y. and Rangel, T. and Rignanese, G.-M. and Sangalli, D. and Shaltaf, R. and Torrent, M. and Verstraete, M.J. and Zerah, G. and Zwanziger, J.W.},
 doi = {10.1016/j.cpc.2009.07.007},
 issn = {0010-4655},
 journal = {Comput. Phys. Commun.},
 month = dec,
 number = {12},
 pages = {2582-2615},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {{ABINIT:} {{First}-principles} approach to material and nanosystem properties},
 url = {https://doi.org/10.1016/j.cpc.2009.07.007},
 volume = {180},
 year = {2009},
}

@article{Gonze1997a,
 author = {Gonze, Xavier and Lee, Changyol},
 doi = {10.1103/physrevb.55.10355},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = apr,
 number = {16},
 pages = {10355-10368},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Dynamical matrices, Born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory},
 url = {https://doi.org/10.1103/physrevb.55.10355},
 volume = {55},
 year = {1997},
}

@article{Gonze2002,
 author = {Gonze, X. and Beuken, J.-M. and Caracas, R. and Detraux, F. and Fuchs, M. and Rignanese, G.-M. and Sindic, L. and Verstraete, M. and Zerah, G. and Jollet, F. and Torrent, M. and Roy, A. and Mikami, M. and Ghosez, Ph. and Raty, J.-Y. and Allan, D.C.},
 doi = {10.1016/s0927-0256(02)00325-7},
 issn = {0927-0256},
 journal = {Computational Materials Science},
 month = nov,
 number = {3},
 pages = {478-492},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {First-principles computation of material properties: {The} {ABINIT} software project},
 url = {https://doi.org/10.1016/s0927-0256(02)00325-7},
 volume = {25},
 year = {2002},
}

@book{Grimvall1981,
 author = {Grimvall, G.},
 title = {The electron-phonon interaction in metals},
 isbn = {9780444861054},
 lccn = {lc81000365},
 series = {Selected topics in solid state physics},
 url = {https://books.google.be/books?id=CkR9AAAAIAAJ},
 year = {1981},
 publisher = {North-Holland Pub. Co. : sole distributors for the U.S.A. and Canada, Elsevier North-Holland},
}

@article{Grimme2010,
 author = {Grimme, Stefan and Antony, Jens and Ehrlich, Stephan and Krieg, Helge},
 doi = {10.1063/1.3382344},
 issn = {0021-9606, 1089-7690},
 journal = {The Journal of Chemical Physics},
 month = apr,
 number = {15},
 pages = {154104},
 publisher = {AIP Publishing},
 source = {Crossref},
 title = {A consistent and accurate ab initio parametrization of density functional dispersion correction {(DFT}-D) for the 94 elements H-Pu},
 url = {https://doi.org/10.1063/1.3382344},
 volume = {132},
 year = {2010},
}

@article{Grimme2011,
 author = {Grimme, Stefan and Ehrlich, Stephan and Goerigk, Lars},
 doi = {10.1002/jcc.21759},
 issn = {0192-8651},
 journal = {J. Comput. Chem.},
 month = mar,
 number = {7},
 pages = {1456-1465},
 publisher = {Wiley-Blackwell},
 source = {Crossref},
 title = {Effect of the damping function in dispersion corrected density functional theory},
 url = {https://doi.org/10.1002/jcc.21759},
 volume = {32},
 year = {2011},
}

@article{Grimme2006,
 author = {Grimme, Stefan},
 doi = {10.1002/jcc.20495},
 issn = {0192-8651, 1096-987X},
 journal = {J. Comput. Chem.},
 number = {15},
 pages = {1787-1799},
 publisher = {Wiley-Blackwell},
 source = {Crossref},
 title = {Semiempirical {GGA}-type density functional constructed with a long-range dispersion correction},
 url = {https://doi.org/10.1002/jcc.20495},
 volume = {27},
 year = {2006},
}

@article{Gonze2011,
 author = {Gonze, X. and Boulanger, P. and Côté, M.},
 doi = {10.1002/andp.201000100},
 issn = {0003-3804},
 journal = {Ann. Phys.},
 month = nov,
 number = {1-2},
 pages = {168-178},
 publisher = {Wiley-Blackwell},
 source = {Crossref},
 title = {Theoretical approaches to the temperature and zero-point motion effects on the electronic band structure},
 url = {https://doi.org/10.1002/andp.201000100},
 volume = {523},
 year = {2010},
}

@article{Hamann2005,
 author = {Hamann, D. R. and Wu, Xifan and Rabe, Karin M. and Vanderbilt, David},
 doi = {10.1103/physrevb.71.035117},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = jan,
 number = {3},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Metric tensor formulation of strain in density-functional perturbation theory},
 url = {https://doi.org/10.1103/physrevb.71.035117},
 volume = {71},
 year = {2005},
 pages = {035117},
}

@article{Martin2019,
 author = {Martin, A. and Torrent, M. and Caracas, R.},
 doi = {10.1103/physrevb.99.094112},
 issn = {2469-9950, 2469-9969},
 journal = {Phys. Rev. B},
 month = mar,
 number = {9},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Projector augmented-wave formulation of response to strain and electric-field perturbation within density functional perturbation theory},
 url = {http://dx.doi.org/10.1103/physrevb.99.094112},
 volume = {99},
 year = {2019},
 pages = {094112},
}

@article{Hamann1989,
 author = {Hamann, D. R.},
 doi = {10.1103/physrevb.40.2980},
 issn = {0163-1829},
 journal = {Phys. Rev. B},
 month = aug,
 number = {5},
 pages = {2980-2987},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Generalized norm-conserving pseudopotentials},
 url = {https://doi.org/10.1103/physrevb.40.2980},
 volume = {40},
 year = {1989},
}

@article{Hamann1979,
 author = {Hamann, D. R. and Schlüter, M. and Chiang, C.},
 doi = {10.1103/physrevlett.43.1494},
 issn = {0031-9007},
 journal = {Phys. Rev. Lett.},
 month = nov,
 number = {20},
 pages = {1494-1497},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Norm-Conserving Pseudopotentials},
 url = {https://doi.org/10.1103/physrevlett.43.1494},
 volume = {43},
 year = {1979},
}

@article{Gonze2016,
 author = {Gonze, X. and Jollet, F. and Abreu Araujo, F. and Adams, D. and Amadon, B. and Applencourt, T. and Audouze, C. and Beuken, J.-M. and Bieder, J. and Bokhanchuk, A. and Bousquet, E. and Bruneval, F. and Caliste, D. and Côté, M. and Dahm, F. and Da Pieve, F. and Delaveau, M. and Di Gennaro, M. and Dorado, B. and Espejo, C. and Geneste, G. and Genovese, L. and Gerossier, A. and Giantomassi, M. and Gillet, Y. and Hamann, D.R. and He, L. and Jomard, G. and Laflamme Janssen, J. and Le Roux, S. and Levitt, A. and Lherbier, A. and Liu, F. and Lukačević, I. and Martin, A. and Martins, C. and Oliveira, M.J.T. and Poncé, S. and Pouillon, Y. and Rangel, T. and Rignanese, G.-M. and Romero, A.H. and Rousseau, B. and Rubel, O. and Shukri, A.A. and Stankovski, M. and Torrent, M. and Van Setten, M.J. and Van Troeye, B. and Verstraete, M.J. and Waroquiers, D. and Wiktor, J. and Xu, B. and Zhou, A. and Zwanziger, J.W.},
 doi = {10.1016/j.cpc.2016.04.003},
 issn = {0010-4655},
 journal = {Comput. Phys. Commun.},
 month = aug,
 pages = {106-131},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Recent developments in the {ABINIT} software package},
 url = {https://doi.org/10.1016/j.cpc.2016.04.003},
 volume = {205},
 year = {2016},
}

@article{Gonze2020,
        Author = {Xavier Gonze and Bernard Amadon and Gabriel Antonius and Frédéric Arnardi and Lucas Baguet and Jean-Michel Beuken and Jordan Bieder and François Bottin and Johann Bouchet and Eric Bousquet and Nils Brouwer and Fabien Bruneval and Guillaume Brunin and Théo Cavignac and Jean-Baptiste Charraud and Wei Chen and Michel Côté and Stefaan Cottenier and Jules Denier and Grégory Geneste and Philippe Ghosez and Matteo Giantomassi and Yannick Gillet and Olivier Gingras and Donald R. Hamann and Geoffroy Hautier and Xu He and Nicole Helbig and Natalie Holzwarth and Yongchao Jia and François Jollet and William Lafargue-Dit-Hauret and Kurt Lejaeghere and Miguel A. L. Marques and Alexandre Martin and Cyril Martins and Henrique P. C. Miranda and Francesco Naccarato and Kristin Persson and Guido Petretto and Valentin Planes and Yann Pouillon and Sergei Prokhorenko and Fabio Ricci and Gian-Marco Rignanese and Aldo H. Romero and Michael Marcus Schmitt and Marc Torrent and Michiel J. van Setten and Benoit Van Troeye and Matthieu J. Verstraete and Gilles Zérah and Josef W. Zwanziger},
        Journal = {Comput. Phys. Commun.},
        Pages = {107042},
        Title = {The Abinit project: Impact, environment and recent developments},
        Volume = {248},
        Year = {2020},
        url = {https://doi.org/10.1016/j.cpc.2019.107042}
}


@article{Hamann2013,
 author = {Hamann, D. R.},
 doi = {10.1103/physrevb.88.085117},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = aug,
 number = {8},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Optimized norm-conserving Vanderbilt pseudopotentials},
 url = {https://doi.org/10.1103/physrevb.88.085117},
 volume = {88},
 year = {2013},
 pages = {085117},
}

@inproceedings{Harju2013,
 author = {Harju, Ari and Siro, Topi and Canova, Filippo Federici and Hakala, Samuli and Rantalaiho, Teemu},
 title = {Computational Physics on Graphics Processing Units},
 booktitle = {Proceedings of the 11th International Conference on Applied Parallel and Scientific Computing},
 series = {PARA'12},
 year = {2013},
 isbn = {978-3-642-36802-8},
 location = {Helsinki, Finland},
 pages = {3--26},
 numpages = {24},
 url = {http://dx.doi.org/10.1007/978-3-642-36803-5_1},
 doi = {10.1007/978-3-642-36803-5_1},
 acmid = {2451766},
 publisher = {Springer-Verlag},
 address = {Berlin, Heidelberg},
 keywords = {computational physics, graphics processing units},
}

@article{Gull2011,
 author = {Gull, Emanuel and Millis, Andrew J. and Lichtenstein, Alexander I. and Rubtsov, Alexey N. and Troyer, Matthias and Werner, Philipp},
 doi = {10.1103/revmodphys.83.349},
 issn = {0034-6861, 1539-0756},
 journal = {Rev. Mod. Phys.},
 month = may,
 number = {2},
 pages = {349-404},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Continuous-time Monte Carlo methods for quantum impurity models},
 url = {https://doi.org/10.1103/revmodphys.83.349},
 volume = {83},
 year = {2011},
}

@book{Hellwege1985,
 doi = {10.1007/b19992},
 publisher = {Springer-Verlag},
 source = {Crossref},
 title = {Electrical Resistivity, Thermoelectrical Power and Optical Properties},
 url = {https://doi.org/10.1007/b19992},
 year = {1985},
 isbn = {354011694X},
}

@article{Haydock1980,
 author = {Haydock, Roger},
 doi = {10.1016/0010-4655(80)90101-0},
 issn = {0010-4655},
 journal = {Comput. Phys. Commun.},
 month = sep,
 number = {1},
 pages = {11-16},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {The recursive solution of the {Schrödinger} equation},
 url = {https://doi.org/10.1016/0010-4655(80)90101-0},
 volume = {20},
 year = {1980},
}

@article{Hartwigsen1998,
 author = {Hartwigsen, C. and Goedecker, S. and Hutter, J.},
 doi = {10.1103/physrevb.58.3641},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = aug,
 number = {7},
 pages = {3641-3662},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Relativistic separable dual-space {Gaussian} pseudopotentials from H to Rn},
 url = {https://doi.org/10.1103/physrevb.58.3641},
 volume = {58},
 year = {1998},
}

@article{Harl2010,
 author = {Harl, Judith and Schimka, Laurids and Kresse, Georg},
 doi = {10.1103/physrevb.81.115126},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = mar,
 number = {11},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Assessing the quality of the random phase approximation for lattice constants and atomization energies of solids},
 url = {https://doi.org/10.1103/physrevb.81.115126},
 volume = {81},
 year = {2010},
 pages = {115126},
}

@article{Hedin1965,
 author = {Hedin, Lars},
 doi = {10.1103/physrev.139.a796},
 issn = {0031-899X},
 journal = {Phys. Rev.},
 month = aug,
 number = {3A},
 pages = {A796-A823},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem},
 url = {https://doi.org/10.1103/physrev.139.a796},
 volume = {139},
 year = {1965},
}

@article{Henkelman2000,
 author = {Henkelman, Graeme and Jónsson, Hannes},
 doi = {10.1063/1.1323224},
 issn = {0021-9606, 1089-7690},
 journal = {The Journal of Chemical Physics},
 month = dec,
 number = {22},
 pages = {9978-9985},
 publisher = {AIP Publishing},
 source = {Crossref},
 title = {Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points},
 url = {https://doi.org/10.1063/1.1323224},
 volume = {113},
 year = {2000},
}

@article{He2014,
 author = {He, Lianhua and Liu, Fang and Hautier, Geoffroy and Oliveira, Micael J. T. and Marques, Miguel A. L. and Vila, Fernando D. and Rehr, J. J. and Rignanese, G.-M. and Zhou, Aihui},
 doi = {10.1103/physrevb.89.064305},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = feb,
 number = {6},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Accuracy of generalized gradient approximation functionals for density-functional perturbation theory calculations},
 url = {https://doi.org/10.1103/physrevb.89.064305},
 volume = {89},
 year = {2014},
 pages = {064305},
}

@article{Holzwarth2001,
 author = {Holzwarth, N.A.W. and Tackett, A.R. and Matthews, G.E.},
 doi = {10.1016/s0010-4655(00)00244-7},
 issn = {0010-4655},
 journal = {Comput. Phys. Commun.},
 month = apr,
 number = {3},
 pages = {329-347},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {A Projector Augmented Wave {(PAW)} code for electronic structure calculations, Part I: {Atompaw} for generating atom-centered functions},
 url = {https://doi.org/10.1016/s0010-4655(00)00244-7},
 volume = {135},
 year = {2001},
}

@article{Holzwarth1997,
 author = {Holzwarth, N. A. W. and Matthews, G. E. and Dunning, R. B. and Tackett, A. R. and Zeng, Y.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.55.2005},
 title = {Comparison of the projector augmented-wave, pseudopotential, and linearized augmented-plane-wave formalisms for density-functional calculations of solids},
 url = {http://dx.doi.org/10.1103/physrevb.55.2005},
 journal = {Phys. Rev. B},
 issn = {0163-1829, 1095-3795},
 number = {4},
 month = jan,
 volume = {55},
 source = {Crossref},
 year = {1997},
 pages = {2005-2017},
}

@article{Jollet2009,
 author = {Jollet, F. and Jomard, G. and Amadon, B. and Crocombette, J. P. and Torumba, D.},
 doi = {10.1103/physrevb.80.235109},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = dec,
 number = {23},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Hybrid functional for correlated electrons in the projector augmented-wave formalism: {Study} of multiple minima for actinide oxides},
 url = {https://doi.org/10.1103/physrevb.80.235109},
 volume = {80},
 year = {2009},
 pages = {235109},
}

@article{Hermet2009,
 author = {Hermet, P and Veithen, M and Ghosez, Ph},
 doi = {10.1088/0953-8984/21/21/215901},
 issn = {0953-8984, 1361-648X},
 journal = {J. Phys.: Condens. Matter},
 month = apr,
 number = {21},
 pages = {215901},
 publisher = {IOP Publishing},
 source = {Crossref},
 title = {Raman scattering intensities in BaTiO3 and PbTiO3 prototypical ferroelectrics from density functional theory},
 url = {https://doi.org/10.1088/0953-8984/21/21/215901},
 volume = {21},
 year = {2009},
}

@article{Hybertsen1989,
  title = {Calculation of Coulomb-interaction parameters for ${{La}}_{2}$${{CuO}}_{4}$ using a constrained-density-functional approach},
  author = {Hybertsen, Mark S. and Schl\"uter, Michael and Christensen, Niels E.},
  journal = {Phys. Rev. B},
  volume = {39},
  issue = {13},
  pages = {9028--9041},
  numpages = {0},
  year = {1989},
  month = {May},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.39.9028},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.39.9028}
}


@article{Kawasuso2005,
 author = {Kawasuso, A. and Yoshikawa, M. and Itoh, H. and Chiba, T. and Higuchi, T. and Betsuyaku, K. and Redmann, F. and Krause-Rehberg, R.},
 doi = {10.1103/physrevb.72.045204},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = jul,
 number = {4},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Electron-positron momentum distributions associated with isolated silicon vacancies {in3C−SiC}},
 url = {https://doi.org/10.1103/physrevb.72.045204},
 volume = {72},
 year = {2005},
 pages = {045204},
}

@article{Kingsmith1993,
 author = {King-Smith, R. D. and Vanderbilt, David},
 doi = {10.1103/physrevb.47.1651},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = jan,
 number = {3},
 pages = {1651-1654},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Theory of polarization of crystalline solids},
 url = {https://doi.org/10.1103/physrevb.47.1651},
 volume = {47},
 year = {1993},
}

@article{Hughes1996,
 author = {Hughes, James L. P. and Sipe, J. E.},
 doi = {10.1103/physrevb.53.10751},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = apr,
 number = {16},
 pages = {10751-10763},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Calculation of second-order optical response in semiconductors},
 url = {https://doi.org/10.1103/physrevb.53.10751},
 volume = {53},
 year = {1996},
}

@article{Hohenberg1964,
 author = {Hohenberg, P. and Kohn, W.},
 doi = {10.1103/physrev.136.b864},
 issn = {0031-899X},
 journal = {Phys. Rev.},
 month = nov,
 number = {3B},
 pages = {B864-B871},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Inhomogeneous Electron Gas},
 url = {https://doi.org/10.1103/physrev.136.b864},
 volume = {136},
 year = {1964},
}

@article{Hybertsen1986,
 author = {Hybertsen, Mark S. and Louie, Steven G.},
 doi = {10.1103/physrevb.34.5390},
 issn = {0163-1829},
 journal = {Phys. Rev. B},
 month = oct,
 number = {8},
 pages = {5390-5413},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Electron correlation in semiconductors and insulators: {Band} gaps and quasiparticle energies},
 url = {https://doi.org/10.1103/physrevb.34.5390},
 volume = {34},
 year = {1986},
}

@article{Jollet2014,
 author = {Jollet, François and Torrent, Marc and Holzwarth, Natalie},
 doi = {10.1016/j.cpc.2013.12.023},
 issn = {0010-4655},
 journal = {Comput. Phys. Commun.},
 month = apr,
 number = {4},
 pages = {1246-1254},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Generation of Projector Augmented-Wave atomic data: {A} 71 element validated table in the {XML} format},
 url = {https://doi.org/10.1016/j.cpc.2013.12.023},
 volume = {185},
 year = {2014},
}

@article{Hybertsen1985,
 author = {Hybertsen, Mark S. and Louie, Steven G.},
 doi = {10.1103/physrevlett.55.1418},
 issn = {0031-9007},
 journal = {Phys. Rev. Lett.},
 month = sep,
 number = {13},
 pages = {1418-1421},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {First-Principles Theory of Quasiparticles: {Calculation} of Band Gaps in Semiconductors and Insulators},
 url = {https://doi.org/10.1103/physrevlett.55.1418},
 volume = {55},
 year = {1985},
}

@article{Kohn1965,
 author = {Kohn, W. and Sham, L. J.},
 doi = {10.1103/physrev.140.a1133},
 issn = {0031-899X},
 journal = {Phys. Rev.},
 month = nov,
 number = {4A},
 pages = {A1133-A1138},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Self-Consistent Equations Including Exchange and Correlation Effects},
 url = {https://doi.org/10.1103/physrev.140.a1133},
 volume = {140},
 year = {1965},
}

@article{Laflamme2015,
 author = {Laflamme Janssen, Jonathan and Rousseau, Bruno and Côté, Michel},
 doi = {10.1103/physrevb.91.125120},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = mar,
 number = {12},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Efficient dielectric matrix calculations using the {Lanczos} algorithm for fast many-body ${G}_{0}{W}_{0}$ implementations},
 url = {https://doi.org/10.1103/physrevb.91.125120},
 volume = {91},
 year = {2015},
 pages = {125120},
}

@article{Kresse1999,
 author = {Kresse, G. and Joubert, D.},
 doi = {10.1103/physrevb.59.1758},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = jan,
 number = {3},
 pages = {1758-1775},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {From ultrasoft pseudopotentials to the projector augmented-wave method},
 url = {https://doi.org/10.1103/physrevb.59.1758},
 volume = {59},
 year = {1999},
}

@article{Kotliar2006,
 author = {Kotliar, G. and Savrasov, S. Y. and Haule, K. and Oudovenko, V. S. and Parcollet, O. and Marianetti, C. A.},
 doi = {10.1103/revmodphys.78.865},
 issn = {0034-6861, 1539-0756},
 journal = {Rev. Mod. Phys.},
 month = aug,
 number = {3},
 pages = {865-951},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Electronic structure calculations with dynamical mean-field theory},
 url = {https://doi.org/10.1103/revmodphys.78.865},
 volume = {78},
 year = {2006},
}

@article{Lebegue2010,
 author = {Lebègue, S. and Harl, J. and Gould, Tim and Ángyán, J. G. and Kresse, G. and Dobson, J. F.},
 doi = {10.1103/physrevlett.105.196401},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = nov,
 number = {19},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Cohesive Properties and Asymptotics of the Dispersion Interaction in Graphite by the Random Phase Approximation},
 url = {https://doi.org/10.1103/physrevlett.105.196401},
 volume = {105},
 year = {2010},
 pages = {196401},
}

@article{Lee1995,
 author = {Lee, Changyol and Gonze, Xavier},
 doi = {10.1103/physrevb.51.8610},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = apr,
 number = {13},
 pages = {8610-8613},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Ab initio calculation of the thermodynamic properties and atomic temperature factors {ofSiO2α}-quartz and stishovite},
 url = {https://doi.org/10.1103/physrevb.51.8610},
 volume = {51},
 year = {1995},
}

@article{Lee2010,
  title = {Higher-accuracy van der Waals density functional},
  author = {Lee, Kyuho and Murray, \'Eamonn D. and Kong, Lingzhu and Lundqvist, Bengt I. and Langreth, David C.},
  journal = {Phys. Rev. B},
  volume = {82},
  issue = {8},
  pages = {081101},
  numpages = {4},
  year = {2010},
  month = {Aug},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.82.081101},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.82.081101}
}

@book{Lindhard1954,
 author = {Lindhard, J.},
 title = {On the Properties of a Gas of Charged Particles, by J. Lindhard},
 url = {https://books.google.be/books?id=hmRuQwAACAAJ},
 year = {1954},
 publisher = {E. Munksgaard},
}

@article{Laflamme2016,
 author = {Laflamme Janssen, J. and Gillet, Y. and Poncé, S. and Martin, A. and Torrent, M. and Gonze, X.},
 doi = {10.1103/physrevb.93.205147},
 issn = {2469-9950, 2469-9969},
 journal = {Phys. Rev. B},
 month = may,
 number = {20},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Precise effective masses from density functional perturbation theory},
 url = {https://doi.org/10.1103/physrevb.93.205147},
 volume = {93},
 year = {2016},
 pages = {205147},
}

@article{Lechermann2006,
 author = {Lechermann, F. and Georges, A. and Poteryaev, A. and Biermann, S. and Posternak, M. and Yamasaki, A. and Andersen, O. K.},
 doi = {10.1103/physrevb.74.125120},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = sep,
 number = {12},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Dynamical mean-field theory using Wannier functions: {A} flexible route to electronic structure calculations of strongly correlated materials},
 url = {https://doi.org/10.1103/physrevb.74.125120},
 volume = {74},
 year = {2006},
 pages = {125120},
}

@article{Levitt2015,
 author = {Levitt, Antoine and Torrent, Marc},
 doi = {10.1016/j.cpc.2014.10.015},
 issn = {0010-4655},
 journal = {Comput. Phys. Commun.},
 month = feb,
 pages = {98-105},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Parallel eigensolvers in plane-wave Density Functional Theory},
 url = {https://doi.org/10.1016/j.cpc.2014.10.015},
 volume = {187},
 year = {2015},
}

@article{Lin2016,
 Author = {Lin Lin},
 Journal = {J. Chem. Theory Comput.},
 Pages = {2242},
 Title = {Adaptively Compressed Exchange Operator},
 Volume = {12},
 Year = {2016},
 doi = {10.1021/acs.jctc.6b00092}
}

@article{Ma2015,
 author = {Ma, Pui-Wai and Dudarev, S. L.},
 doi = {10.1103/physrevb.91.054420},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = feb,
 number = {5},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Constrained density functional for noncollinear magnetism},
 url = {https://doi.org/10.1103/physrevb.91.054420},
 volume = {91},
 year = {2015},
 pages = {054420},
}

@article{Luttinger1955,
 author = {Luttinger, J. M. and Kohn, W.},
 doi = {10.1103/physrev.97.869},
 issn = {0031-899X},
 journal = {Phys. Rev.},
 month = feb,
 number = {4},
 pages = {869-883},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Motion of Electrons and Holes in Perturbed Periodic Fields},
 url = {https://doi.org/10.1103/physrev.97.869},
 volume = {97},
 year = {1955},
}

@article{Lejaeghere2014,
 author = {Lejaeghere, K. and Van Speybroeck, V. and Van Oost, G. and Cottenier, S.},
 doi = {10.1080/10408436.2013.772503},
 issn = {1040-8436, 1547-6561},
 journal = {Crit. Rev. Solid State Mater. Sci.},
 month = oct,
 number = {1},
 pages = {1-24},
 publisher = {Informa UK Limited},
 source = {Crossref},
 title = {Error Estimates for Solid-State Density-Functional Theory Predictions: {An} Overview by Means of the Ground-State Elemental Crystals},
 url = {https://doi.org/10.1080/10408436.2013.772503},
 volume = {39},
 year = {2013},
}

@article{Maintz2012,
 author = {Maintz, Stefan and Eck, Bernhard and Dronskowski, Richard},
 doi = {10.1016/j.cpc.2011.03.010},
 issn = {0010-4655},
 journal = {Comput. Phys. Commun.},
 month = jul,
 number = {7},
 pages = {1421-1427},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Speeding up plane-wave electronic-structure calculations using graphics-processing units},
 url = {https://doi.org/10.1016/j.cpc.2011.03.010},
 volume = {182},
 year = {2011},
}

@article{Liechtenstein1995,
 author = {Liechtenstein, A. I. and Anisimov, V. I. and Zaanen, J.},
 doi = {10.1103/physrevb.52.r5467},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = aug,
 number = {8},
 pages = {R5467-R5470},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Density-functional theory and strong interactions: {Orbital} ordering in Mott-Hubbard insulators},
 url = {https://doi.org/10.1103/physrevb.52.r5467},
 volume = {52},
 year = {1995},
}

@article{Marek2014,
 author = {Marek, A and Blum, V and Johanni, R and Havu, V and Lang, B and Auckenthaler, T and Heinecke, A and Bungartz, H-J and Lederer, H},
 doi = {10.1088/0953-8984/26/21/213201},
 issn = {0953-8984, 1361-648X},
 journal = {J. Phys.: Condens. Matter},
 month = may,
 number = {21},
 pages = {213201},
 publisher = {IOP Publishing},
 source = {Crossref},
 title = {The {ELPA} library: {Scalable} parallel eigenvalue solutions for electronic structure theory and computational science},
 url = {https://doi.org/10.1088/0953-8984/26/21/213201},
 volume = {26},
 year = {2014},
}

@article{Marques2012,
 author = {Marques, Miguel A.L. and Oliveira, Micael J.T. and Burnus, Tobias},
 doi = {10.1016/j.cpc.2012.05.007},
 issn = {0010-4655},
 journal = {Comput. Phys. Commun.},
 month = oct,
 number = {10},
 pages = {2272-2281},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Libxc: {A} library of exchange and correlation functionals for density functional theory},
 url = {https://doi.org/10.1016/j.cpc.2012.05.007},
 volume = {183},
 year = {2012},
}

@article{Methfessel1989,
 author = {Methfessel, M. and Paxton, A. T.},
 doi = {10.1103/physrevb.40.3616},
 issn = {0163-1829},
 journal = {Phys. Rev. B},
 month = aug,
 number = {6},
 pages = {3616-3621},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {High-precision sampling for Brillouin-zone integration in metals},
 url = {https://doi.org/10.1103/physrevb.40.3616},
 volume = {40},
 year = {1989},
}

@article{Marx1996,
 author = {Marx, Dominik and Parrinello, Michele},
 doi = {10.1063/1.471221},
 issn = {0021-9606, 1089-7690},
 journal = {The Journal of Chemical Physics},
 month = mar,
 number = {11},
 pages = {4077-4082},
 publisher = {AIP Publishing},
 source = {Crossref},
 title = {Ab initio path integral molecular dynamics: {Basic} ideas},
 url = {https://doi.org/10.1063/1.471221},
 volume = {104},
 year = {1996},
}

@article{Mazevet2010,
author = "S. Mazevet and M. Torrent and V. Recoules and F. Jollet",
title = "Calculations of the transport properties within the PAW formalism",
journal = "High Energy Density Physics",
volume = "6",
number = "1",
pages = "84 - 88",
year = "2010",
issn = "1574-1818",
doi = "https://doi.org/10.1016/j.hedp.2009.06.004",
url = "http://www.sciencedirect.com/science/article/pii/S1574181809000664",
}

@article{Mecholsky2014,
 author = {Mecholsky, Nicholas A. and Resca, Lorenzo and Pegg, Ian L. and Fornari, Marco},
 doi = {10.1103/physrevb.89.155131},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = apr,
 number = {15},
 pages = {155131},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Theory of band warping and its effects on thermoelectronic transport properties},
 url = {https://doi.org/10.1103/physrevb.89.155131},
 volume = {89},
 year = {2014},
}

@article{Momma2011,
 author = {Momma, Koichi and Izumi, Fujio},
 doi = {10.1107/s0021889811038970},
 issn = {0021-8898},
 journal = {J Appl Cryst},
 month = oct,
 number = {6},
 pages = {1272-1276},
 publisher = {International Union of Crystallography (IUCr)},
 source = {Crossref},
 title = {{VESTA} 3for three-dimensional visualization of crystal, volumetric and morphology data},
 url = {https://doi.org/10.1107/s0021889811038970},
 volume = {44},
 year = {2011},
}

@article{Medeiros2014,
 author = {Medeiros, Paulo V. C. and Stafström, Sven and Björk, Jonas},
 doi = {10.1103/physrevb.89.041407},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = jan,
 number = {4},
 pages = {041407},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: {Retaining} an effective primitive cell band structure by band unfolding},
 url = {https://doi.org/10.1103/physrevb.89.041407},
 volume = {89},
 year = {2014},
}

@article{Neubeck1999,
 author = {Neubeck, W. and Vettier, C. and Fernandez, V. and de Bergevin, F. and Giles, C.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.370041},
 title = {Observation of orbital moment in {NiO} using magnetic x-ray scattering},
 url = {http://dx.doi.org/10.1063/1.370041},
 journal = {Journal of Applied Physics},
 issn = {0021-8979, 1089-7550},
 number = {8},
 month = apr,
 volume = {85},
 source = {Crossref},
 year = {1999},
 pages = {4847-4849},
}

@article{Nunes2001,
 author = {Nunes, R. W. and Gonze, Xavier},
 doi = {10.1103/physrevb.63.155107},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = mar,
 number = {15},
 pages = {155107},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Berry-phase treatment of the homogeneous electric field perturbation in insulators},
 url = {https://doi.org/10.1103/physrevb.63.155107},
 volume = {63},
 year = {2001},
}

@article{Nunes1994,
 author = {Nunes, R. W. and Vanderbilt, David},
 doi = {10.1103/physrevlett.73.712},
 number = {5},
 pages = {712-715},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevlett.73.712},
 volume = {73},
 journal = {Phys. Rev. Lett.},
 publisher = {American Physical Society (APS)},
 title = {Real-Space Approach to Calculation of Electric Polarization and Dielectric Constants},
 issn = {0031-9007},
 year = {1994},
 month = aug,
}


@article{Mills1994,
 author = {Mills, Greg and Jónsson, Hannes},
 doi = {10.1103/physrevlett.72.1124},
 issn = {0031-9007},
 journal = {Phys. Rev. Lett.},
 month = feb,
 number = {7},
 pages = {1124-1127},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Quantum and thermal effects {inH2dissociative} adsorption: {Evaluation} of free energy barriers in multidimensional quantum systems},
 url = {https://doi.org/10.1103/physrevlett.72.1124},
 volume = {72},
 year = {1994},
}

@article{Nieminen1985,
 author = {Nieminen, R. M. and Boronski, E. and Lantto, L. J.},
 doi = {10.1103/physrevb.32.1377},
 issn = {0163-1829},
 journal = {Phys. Rev. B},
 month = jul,
 number = {2},
 pages = {1377-1379},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Two-component density-functional theory: {Application} to positron states},
 url = {https://doi.org/10.1103/physrevb.32.1377},
 volume = {32},
 year = {1985},
}

@article{Onida2002,
 author = {Onida, Giovanni and Reining, Lucia and Rubio, Angel},
 doi = {10.1103/revmodphys.74.601},
 issn = {0034-6861, 1539-0756},
 journal = {Rev. Mod. Phys.},
 month = jun,
 number = {2},
 pages = {601-659},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Electronic excitations: {{Density}-functional} versus many-body Green’s-function approaches},
 url = {https://doi.org/10.1103/revmodphys.74.601},
 volume = {74},
 year = {2002},
}

@article{Pickett1988,
 author = {Pickett, Warren E. and Krakauer, Henry and Allen, Philip B.},
 doi = {10.1103/physrevb.38.2721},
 issn = {0163-1829},
 journal = {Phys. Rev. B},
 month = aug,
 number = {4},
 pages = {2721-2726},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Smooth {Fourier} interpolation of periodic functions},
 url = {https://doi.org/10.1103/physrevb.38.2721},
 volume = {38},
 year = {1988},
}

@article{Pickett1998,
  title = {Reformulation of the ${LDA}+U$ method for a local-orbital basis},
  author = {Pickett, W. E. and Erwin, S. C. and Ethridge, E. C.},
  journal = {Phys. Rev. B},
  volume = {58},
  issue = {3},
  pages = {1201--1209},
  numpages = {0},
  year = {1998},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.58.1201},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.58.1201}
}


@article{Perdew1981,
 author = {Perdew, J. P. and Zunger, Alex},
 doi = {10.1103/physrevb.23.5048},
 issn = {0163-1829},
 journal = {Phys. Rev. B},
 month = may,
 number = {10},
 pages = {5048-5079},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Self-interaction correction to density-functional approximations for many-electron systems},
 url = {https://doi.org/10.1103/physrevb.23.5048},
 volume = {23},
 year = {1981},
}

@article{Perrot1979,
 author = {Perrot, F.},
 doi = {10.1103/physreva.20.586},
 issn = {0556-2791},
 journal = {Phys. Rev. A},
 month = aug,
 number = {2},
 pages = {586-594},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Gradient correction to the statistical electronic free energy at nonzero temperatures: {Application} to equation-of-state calculations},
 url = {https://doi.org/10.1103/physreva.20.586},
 volume = {20},
 year = {1979},
}

@article{Ponce2014,
 author = {Poncé, S. and Antonius, G. and Boulanger, P. and Cannuccia, E. and Marini, A. and Côté, M. and Gonze, X.},
 doi = {10.1016/j.commatsci.2013.11.031},
 issn = {0927-0256},
 journal = {Computational Materials Science},
 month = feb,
 pages = {341-348},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Verification of first-principles codes: {Comparison} of total energies, phonon frequencies, electron–phonon coupling and zero-point motion correction to the gap between {ABINIT} and {QE/Yambo}},
 url = {https://doi.org/10.1016/j.commatsci.2013.11.031},
 volume = {83},
 year = {2014},
}

@article{Ong2013,
 author = {Ong, Shyue Ping and Richards, William Davidson and Jain, Anubhav and Hautier, Geoffroy and Kocher, Michael and Cholia, Shreyas and Gunter, Dan and Chevrier, Vincent L. and Persson, Kristin A. and Ceder, Gerbrand},
 doi = {10.1016/j.commatsci.2012.10.028},
 issn = {0927-0256},
 journal = {Computational Materials Science},
 month = feb,
 pages = {314-319},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Python Materials Genomics (pymatgen): {A} robust, open-source python library for materials analysis},
 url = {https://doi.org/10.1016/j.commatsci.2012.10.028},
 volume = {68},
 year = {2013},
}

@article{Popescu2010,
 author = {Popescu, Voicu and Zunger, Alex},
 doi = {10.1103/physrevlett.104.236403},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = jun,
 number = {23},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Effective Band Structure of Random Alloys},
 url = {https://doi.org/10.1103/physrevlett.104.236403},
 volume = {104},
 year = {2010},
 pages = {236403},
}

@article{Petrilli1998,
 author = {Petrilli, Helena M. and Blöchl, Peter E. and Blaha, Peter and Schwarz, Karlheinz},
 doi = {10.1103/physrevb.57.14690},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = jun,
 number = {23},
 pages = {14690-14697},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Electric-field-gradient calculations using the projector augmented wave method},
 url = {https://doi.org/10.1103/physrevb.57.14690},
 volume = {57},
 year = {1998},
}

@article{Ponce2014a,
 author = {Poncé, S. and Antonius, G. and Gillet, Y. and Boulanger, P. and Laflamme Janssen, J. and Marini, A. and Côté, M. and Gonze, X.},
 doi = {10.1103/physrevb.90.214304},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = dec,
 number = {21},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Temperature dependence of electronic eigenenergies in the adiabatic harmonic approximation},
 url = {https://doi.org/10.1103/physrevb.90.214304},
 volume = {90},
 year = {2014},
 pages = {214304},
}

@article{Ponce2015,
 author = {Poncé, S. and Gillet, Y. and Laflamme Janssen, J. and Marini, A. and Verstraete, M. and Gonze, X.},
 doi = {10.1063/1.4927081},
 issn = {0021-9606, 1089-7690},
 journal = {The Journal of Chemical Physics},
 month = sep,
 number = {10},
 pages = {102813},
 publisher = {AIP Publishing},
 source = {Crossref},
 title = {Temperature dependence of the electronic structure of semiconductors and insulators},
 url = {https://doi.org/10.1063/1.4927081},
 volume = {143},
 year = {2015},
}

@article{Pickard2001,
 author = {Pickard, Chris J. and Mauri, Francesco},
 doi = {10.1103/physrevb.63.245101},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = may,
 number = {24},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {All-electron magnetic response with pseudopotentials: {Nmr} chemical shifts},
 url = {https://doi.org/10.1103/physrevb.63.245101},
 volume = {63},
 year = {2001},
 pages = {245101},
}

@article{Pouillon2011,
 author = {Pouillon, Yann and Beuken, Jean-Michel and Deutsch, Thierry and Torrent, Marc and Gonze, Xavier},
 doi = {10.1109/mcse.2011.13},
 issn = {1521-9615},
 journal = {Comput. Sci. Eng.},
 month = jan,
 number = {1},
 pages = {62-69},
 publisher = {Institute of Electrical and Electronics Engineers (IEEE)},
 source = {Crossref},
 title = {Organizing Software Growth and Distributed Development: {The} Case of Abinit},
 url = {https://doi.org/10.1109/mcse.2011.13},
 volume = {13},
 year = {2011},
}

@article{Payne1992,
 author = {Payne, M. C. and Teter, M. P. and Allan, D. C. and Arias, T. A. and Joannopoulos, J. D.},
 doi = {10.1103/revmodphys.64.1045},
 issn = {0034-6861, 1539-0756},
 journal = {Rev. Mod. Phys.},
 month = oct,
 number = {4},
 pages = {1045-1097},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Iterative minimization techniques for ab initio total-energy calculations: {Molecular} dynamics and conjugate gradients},
 url = {https://doi.org/10.1103/revmodphys.64.1045},
 volume = {64},
 year = {1992},
}

@article{KingSmith1991,
 author = {King-Smith, R. D. and Payne, M. C. and Lin, J. S.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.44.13063},
 title = {Real-space implementation of nonlocal pseudopotentials for first-principles total-energy calculations},
 url = {http://dx.doi.org/10.1103/physrevb.44.13063},
 journal = {Phys. Rev. B},
 issn = {0163-1829, 1095-3795},
 number = {23},
 month = dec,
 volume = {44},
 source = {Crossref},
 year = {1991},
 pages = {13063-13066},
}

@article{Popescu2012,
 author = {Popescu, Voicu and Zunger, Alex},
 doi = {10.1103/physrevb.85.085201},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = feb,
 number = {8},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Extracting E versus k⃗ effective band structure from supercell calculations on alloys and impurities},
 url = {https://doi.org/10.1103/physrevb.85.085201},
 volume = {85},
 year = {2012},
 pages = {085201},
}

@article{Profeta2003,
 author = {Profeta, Mickael and Mauri, Francesco and Pickard, Chris J.},
 doi = {10.1021/ja027124r},
 issn = {0002-7863, 1520-5126},
 journal = {J. Am. Chem. Soc.},
 month = jan,
 number = {2},
 pages = {541-548},
 publisher = {American Chemical Society (ACS)},
 source = {Crossref},
 title = {Accurate First Principles Prediction of $^1$$^7$O NMR Parameters in SiO$_2$ : Assignment of the Zeolite Ferrierite Spectrum},
 url = {https://doi.org/10.1021/ja027124r},
 volume = {125},
 year = {2003},
}

@article{Rauch2011,
 author = {Rauch, Christian and Makkonen, Ilja and Tuomisto, Filip},
 doi = {10.1103/physrevb.84.125201},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = sep,
 number = {12},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Identifying vacancy complexes in compound semiconductors with positron annihilation spectroscopy: {A} case study of {InN}},
 url = {https://doi.org/10.1103/physrevb.84.125201},
 volume = {84},
 year = {2011},
 pages = {125201},
}

@article{Resta1994,
 author = {Resta, Raffaele},
 doi = {10.1103/revmodphys.66.899},
 issn = {0034-6861, 1539-0756},
 journal = {Rev. Mod. Phys.},
 month = jul,
 number = {3},
 pages = {899-915},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Macroscopic polarization in crystalline dielectrics: {The} geometric phase approach},
 url = {https://doi.org/10.1103/revmodphys.66.899},
 volume = {66},
 year = {1994},
}

@article{Puska1995,
 author = {Puska, M. J. and Seitsonen, Ari P. and Nieminen, R. M.},
 doi = {10.1103/physrevb.52.10947},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = oct,
 number = {15},
 pages = {10947-10961},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Electron-positron Car-Parrinello methods: {{Self}-consistent} treatment of charge densities and ionic relaxations},
 url = {https://doi.org/10.1103/physrevb.52.10947},
 volume = {52},
 year = {1995},
}

@article{Rappe1990,
 author = {Rappe, Andrew M. and Rabe, Karin M. and Kaxiras, Efthimios and Joannopoulos, J. D.},
 doi = {10.1103/physrevb.41.1227},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = jan,
 number = {2},
 pages = {1227-1230},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Optimized pseudopotentials},
 url = {https://doi.org/10.1103/physrevb.41.1227},
 volume = {41},
 year = {1990},
}

@article{Rangel2016,
 author = {Rangel, T. and Caliste, D. and Genovese, L. and Torrent, M.},
 doi = {10.1016/j.cpc.2016.06.012},
 issn = {0010-4655},
 journal = {Comput. Phys. Commun.},
 month = nov,
 pages = {1-8},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {A wavelet-based Projector Augmented-Wave {(PAW)} method: {Reaching} frozen-core all-electron precision with a systematic, adaptive and localized wavelet basis set},
 url = {https://doi.org/10.1016/j.cpc.2016.06.012},
 volume = {208},
 year = {2016},
}

@article{Puska1994,
 author = {Puska, M. J. and Nieminen, R. M.},
 doi = {10.1103/revmodphys.66.841},
 issn = {0034-6861, 1539-0756},
 journal = {Rev. Mod. Phys.},
 month = jul,
 number = {3},
 pages = {841-897},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Theory of positrons in solids and on solid surfaces},
 url = {https://doi.org/10.1103/revmodphys.66.841},
 volume = {66},
 year = {1994},
}

@article{Rutishauser1970,
 author = {Rutishauser, H.},
 doi = {10.1007/bf02219773},
 issn = {0029-599X, 0945-3245},
 journal = {Numer. Math.},
 month = dec,
 number = {3},
 pages = {205-223},
 publisher = {Springer Nature},
 source = {Crossref},
 title = {Simultaneous iteration method for symmetric matrices},
 url = {https://doi.org/10.1007/bf02219773},
 volume = {16},
 year = {1970},
}

@article{Rieger1999,
 author = {Rieger, Martin M. and Steinbeck, L. and White, I.D. and Rojas, H.N. and Godby, R.W.},
 doi = {10.1016/s0010-4655(98)00174-x},
 issn = {0010-4655},
 journal = {Comput. Phys. Commun.},
 month = mar,
 number = {3},
 pages = {211-228},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {The {GW} space-time method for the self-energy of large systems},
 url = {https://doi.org/10.1016/s0010-4655(98)00174-x},
 volume = {117},
 year = {1999},
}

@article{Restrepo2009,
 author = {Restrepo, O. D. and Varga, K. and Pantelides, S. T.},
 doi = {10.1063/1.3147189},
 issn = {0003-6951, 1077-3118},
 journal = {Appl. Phys. Lett.},
 month = may,
 number = {21},
 pages = {212103},
 publisher = {AIP Publishing},
 source = {Crossref},
 title = {First-principles calculations of electron mobilities in silicon: {Phonon} and Coulomb scattering},
 url = {https://doi.org/10.1063/1.3147189},
 volume = {94},
 year = {2009},
}

@article{Romanperez2009,
 author = {Román-Pérez, Guillermo and Soler, José M.},
 doi = {10.1103/physrevlett.103.096102},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = aug,
 number = {9},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Efficient Implementation of a van der Waals Density Functional: {Application} to Double-Wall Carbon Nanotubes},
 url = {https://doi.org/10.1103/physrevlett.103.096102},
 volume = {103},
 year = {2009},
 pages = {096102},
}

@article{Savrasov1996,
 author = {Savrasov, S. Y. and Savrasov, D. Y.},
 doi = {10.1103/physrevb.54.16487},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = dec,
 number = {23},
 pages = {16487-16501},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Electron-phonon interactions and related physical properties of metals from linear-response theory},
 url = {https://doi.org/10.1103/physrevb.54.16487},
 volume = {54},
 year = {1996},
}

@article{Sharma2004,
 author = {Sharma, S. and Ambrosch-Draxl, C.},
 doi = {10.1238/physica.topical.109a00128},
 issn = {0031-8949},
 journal = {Phys. Scr.},
 pages = {128},
 publisher = {IOP Publishing},
 source = {Crossref},
 title = {Second-Harmonic Optical Response from First Principles},
 url = {http://dx.doi.org/10.1238/physica.topical.109a00128},
 volume = {T109},
 year = {2004},
}

@article{Rohlfing2000,
 author = {Rohlfing, Michael and Louie, Steven G.},
 doi = {10.1103/physrevb.62.4927},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = aug,
 number = {8},
 pages = {4927-4944},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Electron-hole excitations and optical spectra from first principles},
 url = {https://doi.org/10.1103/physrevb.62.4927},
 volume = {62},
 year = {2000},
}

@article{Sakuma2013a,
  title = {Electronic structure of SrVO${}_{3}$ within $GW$+DMFT},
  author = {Sakuma, R. and Werner, Ph. and Aryasetiawan, F.},
  journal = {Phys. Rev. B},
  volume = {88},
  issue = {23},
  pages = {235110},
  numpages = {8},
  year = {2013},
  month = {Dec},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.88.235110},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.88.235110}
}

@article{Sakuma2013,
 author = {Sakuma, R. and Aryasetiawan, F.},
 doi = {10.1103/physrevb.87.165118},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = apr,
 number = {16},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {First-principles calculations of dynamical screened interactions for the transition metal {oxidesMO} {(M=Mn,} Fe, Co, Ni)},
 url = {https://doi.org/10.1103/physrevb.87.165118},
 volume = {87},
 year = {2013},
 pages = {165118},
}

@article{Silvestrelli2008,
 author = {Silvestrelli, Pier Luigi},
 doi = {10.1103/physrevlett.100.053002},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = feb,
 number = {5},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Van der Waals Interactions in {DFT} Made Easy by Wannier Functions},
 url = {https://doi.org/10.1103/physrevlett.100.053002},
 volume = {100},
 year = {2008},
 pages = {053002},
}

@article{Sharma2003,
 author = {Sharma, S. and Dewhurst, J. K. and Ambrosch-Draxl, C.},
 doi = {10.1103/physrevb.67.165332},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = apr,
 number = {16},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Linear and second-order optical response of {III}-{V} monolayer superlattices},
 url = {https://doi.org/10.1103/physrevb.67.165332},
 volume = {67},
 year = {2003},
 pages = {165332},
}

@article{Silvestrelli2009,
 author = {Silvestrelli, Pier Luigi},
 doi = {10.1021/jp811138n},
 issn = {1089-5639, 1520-5215},
 journal = {J. Phys. Chem. A},
 month = apr,
 number = {17},
 pages = {5224-5234},
 publisher = {American Chemical Society (ACS)},
 source = {Crossref},
 title = {van der Waals Interactions in Density Functional Theory Using Wannier Functions},
 volume = {113},
 year = {2009},
}

@article{Rubel2014,
 author = {Rubel, O. and Bokhanchuk, A. and Ahmed, S. J. and Assmann, E.},
 doi = {10.1103/physrevb.90.115202},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = sep,
 number = {11},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Unfolding the band structure of disordered solids: {From} bound states to high-mobility Kane fermions},
 url = {https://doi.org/10.1103/physrevb.90.115202},
 volume = {90},
 year = {2014},
 pages = {115202},
}

@article{Savin1992,
 author = {Savin, Andreas and Jepsen, Ove and Flad, Jürgen and Andersen, Ole Krogh and Preuss, Heinzwerner and von Schnering, Hans Georg},
 doi = {10.1002/anie.199201871},
 issn = {0570-0833, 1521-3773},
 journal = {Angew. Chem. Int. Ed. Engl.},
 month = feb,
 number = {2},
 pages = {187-188},
 publisher = {Wiley-Blackwell},
 source = {Crossref},
 title = {Electron Localization in Solid-State Structures of the Elements: {The} Diamond Structure},
 url = {https://doi.org/10.1002/anie.199201871},
 volume = {31},
 year = {1992},
}

@article{Sawatzky1984,
  title = {Magnitude and Origin of the Band Gap in NiO},
  author = {Sawatzky, G. A. and Allen, J. W.},
  journal = {Phys. Rev. Lett.},
  volume = {53},
  issue = {24},
  pages = {2339--2342},
  numpages = {0},
  year = {1984},
  month = {Dec},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.53.2339},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.53.2339}
}

@article{Souza2002,
 author = {Souza, Ivo and Íñiguez, Jorge and Vanderbilt, David},
 doi = {10.1103/physrevlett.89.117602},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = aug,
 number = {11},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {First-Principles Approach to Insulators in Finite Electric Fields},
 url = {https://doi.org/10.1103/physrevlett.89.117602},
 volume = {89},
 year = {2002},
 pages = {117602},
}

@article{Snyder2008,
 author = {Snyder, G. Jeffrey and Toberer, Eric S.},
 doi = {10.1038/nmat2090},
 issn = {1476-1122, 1476-4660},
 journal = {Nature Mater},
 month = feb,
 number = {2},
 pages = {105-114},
 publisher = {Springer Nature},
 source = {Crossref},
 title = {Complex thermoelectric materials},
 url = {https://doi.org/10.1038/nmat2090},
 volume = {7},
 year = {2008},
}

@article{Silvestrelli2013,
 author = {Silvestrelli, Pier Luigi},
 doi = {10.1063/1.4816964},
 issn = {0021-9606, 1089-7690},
 journal = {The Journal of Chemical Physics},
 month = aug,
 number = {5},
 pages = {054106},
 publisher = {AIP Publishing},
 source = {Crossref},
 title = {Van der Waals interactions in density functional theory by combining the quantum harmonic oscillator-model with localized Wannier functions},
 url = {https://doi.org/10.1063/1.4816964},
 volume = {139},
 year = {2013},
}

@article{Troullier1991,
 author = {Troullier, N. and Martins, José Luriaas},
 title = {Efficient pseudopotentials for plane-wave calculations},
 journal = {Phys. Rev. B},
 volume = {43},
 issue = {3},
 pages = {1993-2006},
 numpages = {0},
 year = {1991},
 month = jan,
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.43.1993},
 url = {https://doi.org/10.1103/physrevb.43.1993},
 number = {3},
 source = {Crossref},
 issn = {0163-1829, 1095-3795},
}

@article{Sipe1993,
 author = {Sipe, J. E. and Ghahramani, Ed},
 doi = {10.1103/physrevb.48.11705},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = oct,
 number = {16},
 pages = {11705-11722},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Nonlinear optical response of semiconductors in the independent-particle approximation},
 url = {https://doi.org/10.1103/physrevb.48.11705},
 volume = {48},
 year = {1993},
}

@article{Sterne1991,
 author = {Sterne, P. A. and Kaiser, J. H.},
 doi = {10.1103/physrevb.43.13892},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = jun,
 number = {17},
 pages = {13892-13898},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {First-principles calculation of positron lifetimes in solids},
 url = {https://doi.org/10.1103/physrevb.43.13892},
 volume = {43},
 year = {1991},
}

@article{Shih2012,
 author = {Shih, Bi-Ching and Zhang, Yubo and Zhang, Wenqing and Zhang, Peihong},
 doi = {10.1103/physrevb.85.045132},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = jan,
 number = {4},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Screened Coulomb interaction of localized electrons in solids from first principles},
 url = {https://doi.org/10.1103/physrevb.85.045132},
 volume = {85},
 year = {2012},
 pages = {045132},
}

@article{Tuckerman1996,
 author = {Tuckerman, Mark E. and Marx, Dominik and Klein, Michael L. and Parrinello, Michele},
 doi = {10.1063/1.471771},
 issn = {0021-9606, 1089-7690},
 journal = {The Journal of Chemical Physics},
 month = apr,
 number = {14},
 pages = {5579-5588},
 publisher = {AIP Publishing},
 source = {Crossref},
 title = {Efficient and general algorithms for path integral {Car–Parrinello} molecular dynamics},
 url = {https://doi.org/10.1063/1.471771},
 volume = {104},
 year = {1996},
}

@article{Vanderbilt1998,
 author = {Vanderbilt, D. and King-Smith, R. D.},
 eprint = {9801177},
 journal = {arXiv/cond-mat},
 title = {Electronic polarization in the ultrasoft pseudopotential formalism},
 url = {https://arxiv.org/abs/cond-mat/9801177},
 year = {1998},
}

@article{Vantroeye2016,
 author = {Van Troeye, Benoit and Torrent, Marc and Gonze, Xavier},
 doi = {10.1103/physrevb.93.144304},
 issn = {2469-9950, 2469-9969},
 journal = {Phys. Rev. B},
 month = apr,
 number = {14},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Interatomic force constants including the {DFT}-D dispersion contribution},
 url = {https://doi.org/10.1103/physrevb.93.144304},
 volume = {93},
 year = {2016},
 pages = {144304},
}

@article{Tran2009,
 author = {Tran, Fabien and Blaha, Peter},
 doi = {10.1103/physrevlett.102.226401},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = jun,
 number = {22},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential},
 url = {https://doi.org/10.1103/physrevlett.102.226401},
 volume = {102},
 year = {2009},
 pages = {226401},
}

@article{Torrent2008,
 author = {Torrent, Marc and Jollet, François and Bottin, François and Zérah, Gilles and Gonze, Xavier},
 doi = {10.1016/j.commatsci.2007.07.020},
 issn = {0927-0256},
 journal = {Computational Materials Science},
 month = apr,
 number = {2},
 pages = {337-351},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Implementation of the projector augmented-wave method in the {ABINIT} code: {Application} to the study of iron under pressure},
 url = {https://doi.org/10.1016/j.commatsci.2007.07.020},
 volume = {42},
 year = {2008},
}

@article{Torrent2010,
 author = {Torrent, Marc and Holzwarth, N.A.W. and Jollet, François and Harris, David and Lepley, Nicholas and Xu, Xiao},
 publisher = {Elsevier BV},
 doi = {10.1016/j.cpc.2010.07.036},
 title = {Electronic structure packages: {Two} implementations of the projector augmented wave {(PAW)} formalism},
 url = {http://dx.doi.org/10.1016/j.cpc.2010.07.036},
 journal = {Computer Physics Communications},
 issn = {0010-4655},
 number = {11},
 month = nov,
 volume = {181},
 source = {Crossref},
 year = {2010},
 pages = {1862-1867},
}

@article{Dewaele2008,
 author = {Dewaele, Agnès and Torrent, Marc and Loubeyre, Paul and Mezouar, Mohamed},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.78.104102},
 title = {Compression curves of transition metals in the Mbar range: {Experiments} and projector augmented-wave calculations},
 url = {http://dx.doi.org/10.1103/physrevb.78.104102},
 journal = {Phys. Rev. B},
 issn = {1098-0121, 1550-235X},
 number = {10},
 month = sep,
 volume = {78},
 source = {Crossref},
 year = {2008},
}

@article{Vasiliev1998,
 author = {Vasiliev, Igor and Öğüt, Serdar and Chelikowsky, James R.},
 doi = {10.1103/physrevlett.82.1919},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = mar,
 number = {9},
 pages = {1919-1922},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Ab {InitioExcitation} Spectra and Collective Electronic Response in Atoms and Clusters},
 url = {https://doi.org/10.1103/physrevlett.82.1919},
 volume = {82},
 year = {1999},
}

@article{Tuomisto2013,
 author = {Tuomisto, Filip and Makkonen, Ilja},
 doi = {10.1103/revmodphys.85.1583},
 issn = {0034-6861, 1539-0756},
 journal = {Rev. Mod. Phys.},
 month = nov,
 number = {4},
 pages = {1583-1631},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Defect identification in semiconductors with positron annihilation: {Experiment} and theory},
 url = {https://doi.org/10.1103/revmodphys.85.1583},
 volume = {85},
 year = {2013},
}

@article{Uehara2000,
 author = {Uehara, Kentaro and Tse, John S.},
 doi = {10.1103/physrevb.61.1639},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = jan,
 number = {3},
 pages = {1639-1642},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Calculations of transport properties with the linearized augmented plane-wave method},
 url = {https://doi.org/10.1103/physrevb.61.1639},
 volume = {61},
 year = {2000},
}

@article{Vaugier2012,
 author = {Vaugier, Loïg and Jiang, Hong and Biermann, Silke},
 doi = {10.1103/physrevb.86.165105},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = oct,
 number = {16},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {{HubbardUand} Hund {exchangeJin} transition metal oxides: {Screening} versus localization trends from constrained random phase approximation},
 url = {https://doi.org/10.1103/physrevb.86.165105},
 volume = {86},
 year = {2012},
 pages = {165105},
}

@article{Veithen2005,
 author = {Veithen, M. and Gonze, X. and Ghosez, Ph.},
 doi = {10.1103/physrevb.71.125107},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = mar,
 number = {12},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Nonlinear optical susceptibilities, Raman efficiencies, and electro-optic tensors from first-principles density functional perturbation theory},
 url = {https://doi.org/10.1103/physrevb.71.125107},
 volume = {71},
 year = {2005},
 pages = {125107},
}

@article{Wang1998,
 author = {Wang, L.-W. and Bellaiche, L. and Wei, S.-H. and Zunger, A.},
 doi = {10.1103/physrevlett.80.4725},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = may,
 number = {21},
 pages = {4725-4728},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {{“Majority} Representation” of Alloy Electronic States},
 url = {https://doi.org/10.1103/physrevlett.80.4725},
 volume = {80},
 year = {1998},
}

@article{Wang2013,
 author = {Wang, Heng and LaLonde, Aaron D. and Pei, Yanzhong and Snyder, G. Jeffery},
 doi = {10.1002/adfm.201201576},
 issn = {1616-301X},
 journal = {Adv. Funct. Mater.},
 month = oct,
 number = {12},
 pages = {1586-1596},
 publisher = {Wiley-Blackwell},
 source = {Crossref},
 title = {The Criteria for Beneficial Disorder in Thermoelectric Solid Solutions},
 url = {https://doi.org/10.1002/adfm.201201576},
 volume = {23},
 year = {2012},
}

@article{Weinan2007,
 author = {E, Weinan and Ren, Weiqing and Vanden-Eijnden, Eric},
 doi = {10.1063/1.2720838},
 issn = {0021-9606, 1089-7690},
 journal = {The Journal of Chemical Physics},
 month = apr,
 number = {16},
 pages = {164103},
 publisher = {AIP Publishing},
 source = {Crossref},
 title = {Simplified and improved string method for computing the minimum energy paths in barrier-crossing events},
 url = {https://doi.org/10.1063/1.2720838},
 volume = {126},
 year = {2007},
}

@article{Veithen2005a,
 author = {Veithen, M. and Ghosez, Ph.},
 doi = {10.1103/physrevb.71.132101},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = apr,
 number = {13},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Temperature dependence of the electro-optic tensor and refractive indices of ${{BaTiO}}_{3}$ from first principles},
 url = {https://doi.org/10.1103/physrevb.71.132101},
 volume = {71},
 year = {2005},
 pages = {132101},
}

@article{Werner2006,
  title = {Continuous-Time Solver for Quantum Impurity Models},
  author = {Werner, Philipp and Comanac, Armin and de Medici, Luca and Troyer, Matthias and Millis, Andrew J.},
  journal = {Phys. Rev. Lett.},
  volume = {97},
  issue = {7},
  pages = {076405},
  numpages = {4},
  year = {2006},
  month = {Aug},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.97.076405},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.97.076405},
}


@article{Waroquiers2013,
 author = {Waroquiers, David and Lherbier, Aurélien and Miglio, Anna and Stankovski, Martin and Poncé, Samuel and Oliveira, Micael J. T. and Giantomassi, Matteo and Rignanese, Gian-Marco and Gonze, Xavier},
 doi = {10.1103/physrevb.87.075121},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = feb,
 number = {7},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Band widths and gaps from the Tran-Blaha functional: {Comparison} with many-body perturbation theory},
 url = {https://doi.org/10.1103/physrevb.87.075121},
 volume = {87},
 year = {2013},
 pages = {075121},
}

@article{Wiktor2014,
 author = {Wiktor, Julia and Kerbiriou, Xavier and Jomard, Gérald and Esnouf, Stéphane and Barthe, Marie-France and Bertolus, Marjorie},
 doi = {10.1103/physrevb.89.155203},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = apr,
 number = {15},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Positron annihilation spectroscopy investigation of vacancy clusters in silicon carbide: {Combining} experiments and electronic structure calculations},
 url = {https://doi.org/10.1103/physrevb.89.155203},
 volume = {89},
 year = {2014},
 pages = {155203},
}

@article{Wiktor2014a,
 author = {Wiktor, Julia and Barthe, Marie-France and Jomard, Gérald and Torrent, Marc and Freyss, Michel and Bertolus, Marjorie},
 doi = {10.1103/physrevb.90.184101},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = nov,
 number = {18},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Coupled experimental andi DFT+U investigation of positron lifetimes in $UO_{2}$},
 url = {https://doi.org/10.1103/physrevb.90.184101},
 volume = {90},
 year = {2014},
 pages = {184101},
}

@article{Wiktor2013,
 author = {Wiktor, Julia and Jomard, Gérald and Torrent, Marc and Bertolus, Marjorie},
 doi = {10.1103/physrevb.87.235207},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = jun,
 number = {23},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Electronic structure investigation of energetics and positron lifetimes of fully relaxed monovacancies with various charge states in {3C}-{SiC} and {6H}-{SiC}},
 url = {https://doi.org/10.1103/physrevb.87.235207},
 volume = {87},
 year = {2013},
 pages = {235207},
}

@book{Ziman1960,
 author = {Ziman, J.M.},
 doi = {10.1093/acprof:oso/9780198507796.001.0001},
 month = feb,
 publisher = {Oxford University Press},
 source = {Crossref},
 title = {Electrons and Phonons},
 url = {https://doi.org/10.1093/acprof:oso/9780198507796.001.0001},
 year = {2001},
 isbn = {9780198507796},
}

@article{Seth2016,
title = "TRIQS/CTHYB: A continuous-time quantum Monte Carlo hybridisation expansion solver for quantum impurity problems",
journal = "Computer Physics Communications",
volume = "200",
pages = "274 - 284",
year = "2016",
issn = "0010-4655",
doi = "https://doi.org/10.1016/j.cpc.2015.10.023",
url = "http://www.sciencedirect.com/science/article/pii/S001046551500404X",
author = "Priyanka Seth and Igor Krivenko and Michel Ferrero and Olivier Parcollet",
keywords = "Many-body physics, Impurity solvers, Strongly-correlated systems, DMFT, Monte Carlo, C++, Python"
}

@article{Parcollet2015,
title = "{TRIQS}: A toolbox for research on interacting quantum systems",
journal = "Computer Physics Communications",
volume = "196",
pages = "398 - 415",
year = "2015",
url = "http://www.sciencedirect.com/science/article/pii/S0010465515001666",
author = "Olivier Parcollet and Michel Ferrero and Thomas Ayral and Hartmut Hafermann and Igor Krivenko and Laura Messio and Priyanka Seth",
}

@article{Zhou2006a,
 author = {Zhou, Yunkai and Saad, Yousef and Tiago, Murilo L. and Chelikowsky, James R.},
 doi = {10.1016/j.jcp.2006.03.017},
 issn = {0021-9991},
 journal = {J. Comput. Phys.},
 month = nov,
 number = {1},
 pages = {172-184},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Self-consistent-field calculations using {Chebyshev}-filtered subspace iteration},
 url = {https://doi.org/10.1016/j.jcp.2006.03.017},
 volume = {219},
 year = {2006},
}

@article{Wiktor2014b,
 author = {Wiktor, J. and Jomard, G. and Bertolus, M.},
 doi = {10.1016/j.nimb.2013.09.050},
 issn = {0168-583X},
 journal = {Nucl. Instrum. Methods Phys. Res., Sect. B},
 month = may,
 pages = {63-67},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Electronic structure calculations of positron lifetimes in {SiC:} {{Self}-consistent} schemes and relaxation effect},
 url = {https://doi.org/10.1016/j.nimb.2013.09.050},
 volume = {327},
 year = {2014},
}

@article{Zwanziger2008,
 author = {Zwanziger, J. W. and Torrent, M.},
 doi = {10.1007/s00723-008-0080-1},
 issn = {0937-9347, 1613-7507},
 journal = {Appl Magn Reson},
 month = may,
 number = {4},
 pages = {447-456},
 publisher = {Springer Nature},
 source = {Crossref},
 title = {First-Principles Calculation of Electric Field Gradients in Metals, Semiconductors, and Insulators},
 url = {https://doi.org/10.1007/s00723-008-0080-1},
 volume = {33},
 year = {2008},
}

@book{Mattuck1976,
 author = {Mattuck, R.D.},
 isbn = {9780486670478},
 lccn = {92004895},
 publisher = {Dover Publications, Incorporated},
 series = {Dover Books on Physics Series},
 title = {A Guide to Feynman Diagrams in the Many-body Problem},
 url = {http://books.google.co.uk/books?id=pe-v8zfxE68C},
 year = {1976},
}

@article{Wiktor2015,
 author = {Wiktor, Julia and Jomard, Gérald and Torrent, Marc},
 doi = {10.1103/physrevb.92.125113},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = sep,
 number = {12},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Two-component density functional theory within the projector augmented-wave approach: {Accurate} and self-consistent computations of positron lifetimes and momentum distributions},
 url = {https://doi.org/10.1103/physrevb.92.125113},
 volume = {92},
 year = {2015},
 pages = {125113},
}

@article{Panda1997,
 author = {Panda, B. K. and LiMing, W. and Fung, S. and Beling, C. D.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.56.7356},
 title = {Electron-positron momentum distributions and positron lifetime in semiconductors in the generalized gradient approximation},
 url = {http://dx.doi.org/10.1103/physrevb.56.7356},
 journal = {Phys. Rev. B},
 issn = {0163-1829, 1095-3795},
 number = {12},
 month = sep,
 volume = {56},
 source = {Crossref},
 year = {1997},
 pages = {7356-7362},
}

@article{Gilgien1994,
 author = {Gilgien, Lise and Galli, Giulia and Gygi, François and Car, Roberto},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevlett.72.3214},
 title = {Ab initio study of positron trapping at a vacancy in {GaAs}},
 url = {http://dx.doi.org/10.1103/physrevlett.72.3214},
 journal = {Phys. Rev. Lett.},
 issn = {0031-9007},
 number = {20},
 month = may,
 volume = {72},
 source = {Crossref},
 year = {1994},
 pages = {3214-3217},
}

@article{Xu2014,
 author = {Xu, Bin and Verstraete, Matthieu J.},
 doi = {10.1103/physrevlett.112.196603},
 issn = {0031-9007, 1079-7114},
 journal = {Phys. Rev. Lett.},
 month = may,
 number = {19},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {First Principles Explanation of the Positive Seebeck Coefficient of Lithium},
 url = {https://doi.org/10.1103/physrevlett.112.196603},
 volume = {112},
 year = {2014},
 pages = {196603},
}

@article{Zhou2006,
 author = {Zhou, Yunkai and Saad, Yousef and Tiago, Murilo L. and Chelikowsky, James R.},
 doi = {10.1103/physreve.74.066704},
 issn = {1539-3755, 1550-2376},
 journal = {Phys. Rev. E},
 month = dec,
 number = {6},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Parallel self-consistent-field calculations via {Chebyshev}-filtered subspace acceleration},
 url = {https://doi.org/10.1103/physreve.74.066704},
 volume = {74},
 year = {2006},
 pages = {066704},
}

@article{Zwanziger2012,
 author = {Zwanziger, J.W. and Galbraith, J. and Kipouros, Y. and Torrent, M. and Giantomassi, M. and Gonze, X.},
 doi = {10.1016/j.commatsci.2012.01.028},
 issn = {0927-0256},
 journal = {Computational Materials Science},
 month = jun,
 pages = {113-118},
 publisher = {Elsevier BV},
 source = {Crossref},
 title = {Finite homogeneous electric fields in the projector augmented wave formalism: {Applications} to linear and nonlinear response},
 url = {https://doi.org/10.1016/j.commatsci.2012.01.028},
 volume = {58},
 year = {2012},
}

@article{Jia2017,
 author = {Jia, Yongchao and Poncé, Samuel and Miglio, Anna and Mikami, Masayoshi and Gonze, Xavier},
 doi = {10.1002/adom.201600997},
 issn = {2195-1071},
 journal = {Adv. Opt. Mater.},
 month = mar,
 number = {7},
 pages = {1600997},
 publisher = {Wiley},
 source = {Crossref},
 title = {Assessment of First-Principles and Semiempirical Methodologies for Absorption and Emission Energies of Ce3+ -Doped Luminescent Materials},
 url = {https://doi.org/10.1002/adom.201600997},
 volume = {5},
 year = {2017},
}

@article{Zwanziger2009,
 author = {Zwanziger, J W},
 doi = {10.1088/0953-8984/21/19/195501},
 issn = {0953-8984, 1361-648X},
 journal = {J. Phys.: Condens. Matter},
 month = apr,
 number = {19},
 pages = {195501},
 publisher = {IOP Publishing},
 source = {Crossref},
 title = {Computation of Mössbauer isomer shifts from first principles},
 url = {https://doi.org/10.1088/0953-8984/21/19/195501},
 volume = {21},
 year = {2009},
}

@article{Zwanziger2009a,
 author = {Zwanziger, J. W.},
 doi = {10.1103/physrevb.79.033112},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = jan,
 number = {3},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {First-principles study of the nuclear quadrupole resonance parameters and orbital ordering {inLaTiO3}},
 url = {https://doi.org/10.1103/physrevb.79.033112},
 volume = {79},
 year = {2009},
 pages = {033112},
}

@article{Veithen2002,
 author = {Veithen, M. and Gonze, X. and Ghosez, Ph.},
 doi = {10.1103/physrevb.66.235113},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = dec,
 number = {23},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Electron localization: {{Band}-by-band} decomposition and application to oxides},
 url = {https://doi.org/10.1103/physrevb.66.235113},
 volume = {66},
 year = {2002},
 pages = {235113},
}

@article{Shishkin2006,
 author = {Shishkin, M. and Kresse, G.},
 doi = {10.1103/physrevb.74.035101},
 issn = {1098-0121, 1550-235X},
 journal = {Phys. Rev. B},
 month = jul,
 number = {3},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Implementation and performance of the frequency-{dependentGWmethod} within the {PAW} framework},
 url = {https://doi.org/10.1103/physrevb.74.035101},
 volume = {74},
 year = {2006},
 pages = {035101},
}

@article{Adler1962,
 author = {Adler, Stephen L.},
 doi = {10.1103/physrev.126.413},
 issn = {0031-899X},
 journal = {Phys. Rev.},
 month = apr,
 number = {2},
 pages = {413-420},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Quantum Theory of the Dielectric Constant in Real Solids},
 url = {https://doi.org/10.1103/physrev.126.413},
 volume = {126},
 year = {1962},
}

@article{Miyake2000,
 author = {Miyake, T. and Aryasetiawan, F.},
 doi = {10.1103/physrevb.61.7172},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = mar,
 number = {11},
 pages = {7172-7175},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Efficient algorithm for calculating noninteracting frequency-dependent linear response functions},
 url = {https://doi.org/10.1103/physrevb.61.7172},
 volume = {61},
 year = {2000},
}

@article{Gruning2009,
 author = {Grüning, Myrta and Marini, Andrea and Gonze, Xavier},
 doi = {10.1021/nl803717g},
 issn = {1530-6984, 1530-6992},
 journal = {Nano Lett.},
 month = aug,
 number = {8},
 pages = {2820-2824},
 publisher = {American Chemical Society (ACS)},
 source = {Crossref},
 title = {Exciton-Plasmon States in Nanoscale Materials: {Breakdown} of the {Tamm−Dancoff} Approximation},
 url = {https://doi.org/10.1021/nl803717g},
 volume = {9},
 year = {2009},
}

@article{Wiser1963,
 author = {Wiser, Nathan},
 doi = {10.1103/physrev.129.62},
 issn = {0031-899X},
 journal = {Phys. Rev.},
 month = jan,
 number = {1},
 pages = {62-69},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Dielectric Constant with Local Field Effects Included},
 url = {https://doi.org/10.1103/physrev.129.62},
 volume = {129},
 year = {1963},
}

@article{Baroni1986,
 author = {Baroni, Stefano and Resta, Raffaele},
 doi = {10.1103/physrevb.33.7017},
 issn = {0163-1829},
 journal = {Phys. Rev. B},
 month = may,
 number = {10},
 pages = {7017-7021},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Ab initiocalculation of the macroscopic dielectric constant in silicon},
 url = {https://doi.org/10.1103/physrevb.33.7017},
 volume = {33},
 year = {1986},
}

@article{Lebegue2003,
 author = {Lebègue, S. and Arnaud, B. and Alouani, M. and Bloechl, P. E.},
 doi = {10.1103/physrevb.67.155208},
 issn = {0163-1829, 1095-3795},
 journal = {Phys. Rev. B},
 month = apr,
 number = {15},
 publisher = {American Physical Society (APS)},
 source = {Crossref},
 title = {Implementation of an all-electron {GW} approximation based on the projector augmented wave method without plasmon pole approximation: {Application} to Si, {SiC,} {AlAs,} {InAs,} {NaH,} and {KH}},
 url = {https://doi.org/10.1103/physrevb.67.155208},
 volume = {67},
 year = {2003},
 pages = {155208},
}

@unpublished{Geneste2016,
 author = {Geneste, G. and Amadon, B. and Torrent, M. and Dezanneau, G.},
 title = {Unpublished},
 year = {2016},
}

@phdthesis{Moscaconte2007,
 author = {Mosca Conte, A.},
 title = {Quantum mechanical modeling of nano magnetism},
 school = {SISSA},
 year = {2007},
 address = {Trieste Italy},
 opturi = {http://hdl.handle.net/20.500.11767/3935},
}

@mastersthesis{Rostgaard2006,
  Author         = {C. Rostgaard},
  Title          = {Exact exchange in density functional calculations},
  School         = {Technical University of Denmark},
  Address        = {Lyngby},
  year           = {2006},
  url            = {https://wiki.fysik.dtu.dk/gpaw/_downloads/rostgaard_master.pdf}
}

@misc{Tremblay2017,
  title = {Probl\'eme \'a N-corps},
  author = {Andr\'e-Marie Tremblay},
  note = {Notes de cours},
  howpublished = {available <a href="https://www.physique.usherbrooke.ca/pages/en/node/3436">here</a>},
  url= {https://www.physique.usherbrooke.ca/pages/en/node/3436},
  year={2017}
}

@article{Perdew1996,
 author = {Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias},
 doi = {10.1103/physrevlett.77.3865},
 number = {18},
 pages = {3865-3868},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevlett.77.3865},
 volume = {77},
 journal = {Phys. Rev. Lett.},
 publisher = {American Physical Society (APS)},
 title = {Generalized Gradient Approximation Made Simple},
 issn = {0031-9007, 1079-7114},
 year = {1996},
 month = oct,
}

@article{Monkhorst1976,
 author = {Monkhorst, Hendrik J. and Pack, James D.},
 doi = {10.1103/physrevb.13.5188},
 number = {12},
 pages = {5188-5192},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevb.13.5188},
 volume = {13},
 journal = {Phys. Rev. B},
 publisher = {American Physical Society (APS)},
 title = {Special points for {Brillouin}-zone integrations},
 issn = {0556-2805},
 year = {1976},
 month = jun,
}

@article{Pack1977,
  title = {"Special points for Brillouin-zone integrations"---a reply},
  author = {Pack, James D. and Monkhorst, Hendrik J.},
  journal = {Phys. Rev. B},
  volume = {16},
  issue = {4},
  pages = {1748--1749},
  numpages = {0},
  year = {1977},
  month = {Aug},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.16.1748},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.16.1748}
}

@article{MacDonald1978,
  title = {Comment on special points for Brillouin-zone integrations},
  author = {MacDonald, A. H.},
  journal = {Phys. Rev. B},
  volume = {18},
  issue = {10},
  pages = {5897--5899},
  numpages = {0},
  year = {1978},
  month = {Nov},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.18.5897},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.18.5897}
}

@article{Wu2005,
 author = {Wu, Xifan and Vanderbilt, David and Hamann, D. R.},
 doi = {10.1103/physrevb.72.035105},
 number = {3},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevb.72.035105},
 volume = {72},
 journal = {Phys. Rev. B},
 publisher = {American Physical Society (APS)},
 title = {Systematic treatment of displacements, strains, and electric fields in density-functional perturbation theory},
 issn = {1098-0121, 1550-235X},
 year = {2005},
 month = jul,
 pages = {035105},
}

@article{Vanderbilt1993,
 author = {Vanderbilt, David and King-Smith, R. D.},
 doi = {10.1103/physrevb.48.4442},
 number = {7},
 pages = {4442-4455},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevb.48.4442},
 volume = {48},
 journal = {Phys. Rev. B},
 publisher = {American Physical Society (APS)},
 title = {Electric polarization as a bulk quantity and its relation to surface charge},
 issn = {0163-1829, 1095-3795},
 year = {1993},
 month = aug,
}

@article{Djani2012,
 author = {Djani, Hania and Bousquet, Eric and Kellou, Abdelhafid and Ghosez, Philippe},
 doi = {10.1103/physrevb.86.054107},
 number = {5},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevb.86.054107},
 volume = {86},
 journal = {Phys. Rev. B},
 publisher = {American Physical Society (APS)},
 title = {First-principles study of the ferroelectric Aurivillius phase Bi$_2$WO$_6$},
 issn = {1098-0121, 1550-235X},
 year = {2012},
 month = aug,
 pages = {054107},
}

@article{Marzari1997,
 author = {Marzari, Nicola and Vanderbilt, David},
 doi = {10.1103/physrevb.56.12847},
 number = {20},
 pages = {12847-12865},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevb.56.12847},
 volume = {56},
 journal = {Phys. Rev. B},
 publisher = {American Physical Society (APS)},
 title = {Maximally localized generalized Wannier functions for composite energy bands},
 issn = {0163-1829, 1095-3795},
 year = {1997},
 month = nov,
}

@article{Souza2002a,
 author = {Souza, Ivo and Marzari, Nicola and Vanderbilt, David},
 doi = {10.1103/physrevb.65.035109},
 number = {3},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevb.65.035109},
 volume = {65},
 journal = {Phys. Rev. B},
 publisher = {American Physical Society (APS)},
 title = {Maximally localized Wannier functions for entangled energy bands},
 issn = {0163-1829, 1095-3795},
 year = {2001},
 month = dec,
 pages = {035109},
}

@article{Draxl2006,
 author = {Ambrosch-Draxl, Claudia and Sofo, Jorge O.},
 doi = {10.1016/j.cpc.2006.03.005},
 number = {1},
 pages = {1-14},
 source = {Crossref},
 url = {http://dx.doi.org/10.1016/j.cpc.2006.03.005},
 volume = {175},
 journal = {Comput. Phys. Commun.},
 publisher = {Elsevier BV},
 title = {Linear optical properties of solids within the full-potential linearized augmented planewave method},
 issn = {0010-4655},
 year = {2006},
 month = jul,
}

@book{Martin2004,
 author = {Martin, Richard M.},
 title = {Electronic Structure},
 isbn = {9780511805769},
 lccn = {2009285532},
 url = {https://doi.org/10.1017/cbo9780511805769},
 year = {2004},
 publisher = {Cambridge University Press},
 doi = {10.1017/cbo9780511805769},
 source = {Crossref},
 subtitle = {Basic Theory and Practical Methods},
}

@book{Mahan2000,
 author = {Gerald D. Mahan},
 title = {Many-particle physics. Third edition.},
 isbn = {978-1-4419-3339-3},
 url = {https://doi.org/10.1007/978-1-4757-5714-9},
 year = {2000},
 publisher = {Springer US},
 doi = {10.1007/978-1-4757-5714-9},
}

@article{Kresse1996,
 author = {Kresse, G. and Furthmüller, J.},
 doi = {10.1103/physrevb.54.11169},
 number = {16},
 pages = {11169-11186},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevb.54.11169},
 volume = {54},
 journal = {Phys. Rev. B},
 publisher = {American Physical Society (APS)},
 title = {Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set},
 issn = {0163-1829, 1095-3795},
 year = {1996},
 month = oct,
}


@article{Nielsen1985,
 author = {Nielsen, O. H. and Martin, Richard M.},
 doi = {10.1103/physrevb.32.3780},
 number = {6},
 pages = {3780-3791},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevb.32.3780},
 volume = {32},
 journal = {Phys. Rev. B},
 publisher = {American Physical Society (APS)},
 title = {Quantum-mechanical theory of stress and force},
 issn = {0163-1829},
 year = {1985},
 month = sep,
}

@article{Liu1996,
 author = {Liu, Amy Y. and Quong, Andrew A.},
 doi = {10.1103/physrevb.53.r7575},
 number = {12},
 pages = {R7575-R7579},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevb.53.r7575},
 volume = {53},
 journal = {Phys. Rev. B},
 publisher = {American Physical Society (APS)},
 title = {Linear-response calculation of electron-phonon coupling parameters},
 issn = {0163-1829, 1095-3795},
 year = {1996},
 month = mar,
}

@incollection{Allen1983a,
 editor = {Ehrenreich, Henry and Seitz, Frederick and Turnbull, David},
 author = {Allen, Philip B. and Mitrović, Božidar},
 title = {Theory of Superconducting {Tc}},
 series = {Solid State Physics},
 publisher = {Elsevier},
 volume = {37},
 pages = {1-92},
 year = {1983},
 issn = {0081-1947},
 doi = {10.1016/s0081-1947(08)60665-7},
 url = {https://doi.org/10.1016/s0081-1947(08)60665-7},
 source = {Crossref},
 booktitle = {Solid State Physics},
 isbn = {9780126077377},
}

@article{McMillan1968,
 author = {McMillan, W. L.},
 doi = {10.1103/physrev.167.331},
 number = {2},
 pages = {331-344},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrev.167.331},
 volume = {167},
 journal = {Phys. Rev.},
 publisher = {American Physical Society (APS)},
 title = {Transition Temperature of Strong-Coupled Superconductors},
 issn = {0031-899X},
 year = {1968},
 month = mar,
}

@article{Allen1975,
 author = {Allen, P. B. and Dynes, R. C.},
 doi = {10.1103/physrevb.12.905},
 number = {3},
 pages = {905-922},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevb.12.905},
 volume = {12},
 journal = {Phys. Rev. B},
 publisher = {American Physical Society (APS)},
 title = {Transition temperature of strong-coupled superconductors reanalyzed},
 issn = {0556-2805},
 year = {1975},
 month = aug,
}

@article{Hobbs2000,
 author = {Hobbs, D. and Kresse, G. and Hafner, J.},
 doi = {10.1103/physrevb.62.11556},
 number = {17},
 pages = {11556-11570},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevb.62.11556},
 volume = {62},
 journal = {Phys. Rev. B},
 publisher = {American Physical Society (APS)},
 title = {Fully unconstrained noncollinear magnetism within the projector augmented-wave method},
 issn = {0163-1829, 1095-3795},
 year = {2000},
 month = nov,
}

@article{Hufner1984,
 author = {H\"ufner, S. and Osterwalder, J. and Riesterer, T. and Hulliger, F.},
 publisher = {Elsevier BV},
 doi = {10.1016/0038-1098(84)90007-3},
 title = {Photoemission and inverse photoemission spectroscopy of {NiO}},
 url = {http://dx.doi.org/10.1016/0038-1098(84)90007-3},
 journal = {Solid State Communications},
 issn = {0038-1098},
 number = {9},
 month = dec,
 volume = {52},
 source = {Crossref},
 year = {1984},
 pages = {793-796},
}

@article{Perdew1992,
 author = {Perdew, John P. and Chevary, J. A. and Vosko, S. H. and Jackson, Koblar A. and Pederson, Mark R. and Singh, D. J. and Fiolhais, Carlos},
 doi = {10.1103/physrevb.46.6671},
 number = {11},
 pages = {6671-6687},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevb.46.6671},
 volume = {46},
 journal = {Phys. Rev. B},
 publisher = {American Physical Society (APS)},
 title = {Atoms, molecules, solids, and surfaces: {Applications} of the generalized gradient approximation for exchange and correlation},
 issn = {0163-1829, 1095-3795},
 year = {1992},
 month = sep,
}

@article{Blanco1997,
 author = {Blanco, Miguel A. and Flórez, M. and Bermejo, M.},
 title = {Evaluation of the rotation matrices in the basis of real spherical harmonics},
 journal = {J. Mol. Struct. THEOCHEM},
 volume = {419},
 number = {1-3},
 pages = {19-27},
 year = {1997},
 issn = {0166-1280},
 doi = {10.1016/s0166-1280(97)00185-1},
 url = {https://doi.org/10.1016/s0166-1280(97)00185-1},
 keywords = {Wigner functions, Real spherical harmonics, Electronic structure calculations, Rotation matrices},
 source = {Crossref},
 publisher = {Elsevier BV},
 month = dec,
}

@book{Bassani1975,
  title={Electronic states and optical transitions in solids},
  author={Bassani, G.F. and Parravicini, G.P.},
  isbn={9780080168463},
  lccn={gb75022672},
  series={International series of monographs in the science of the solid state},
  url={https://books.google.be/books?id=cGh5AAAAIAAJ},
  year={1975},
  publisher={Pergamon Press}
}

@article{Bhagavantam1964,
author="Bhagavantam, S. and Pantulu, P. V.",
title="Crystal symmetry and physical properties: Application of group theory",
journal="Proceedings of the Indian Academy of Sciences - Section A",
year="1964",
month="Jul",
day="01",
volume="60",
number="1",
pages="1--10",
abstract="A group theoretical method given by one of us in earlier publications for studying the effect of crystal symmetry on physical properties is now extended to cover the galvanomagnetic, thermomagnetic and piezo-galvanomagnetic effects in single crystals. These effects have gained importance in semi-conductor physics and such studies are therefore of current interest and may be expected to yield valuable new information.",
issn="0370-0089",
url = "https://www.ias.ac.in/article/fulltext/seca/060/01/0001-0010"
}

@book{Landau1984,
 author = {Landau, L.D. and Lifshit͡s, E.M. and Lifshit︠s︡, E.M. and Pitaevski{\u\i}, L.P.},
 title = {Electrodynamics of continuous media:},
 isbn = {9780080302751},
 lccn = {83024997},
 series = {Pergamon international library of science, technology, engineering, and social studies},
 url = {https://books.google.be/books?id=j7nvAAAAMAAJ},
 year = {1984},
 publisher = {Pergamon},
}

@article{Kleinman1982,
 author = {Kleinman, Leonard and Bylander, D. M.},
 doi = {10.1103/physrevlett.48.1425},
 number = {20},
 pages = {1425-1428},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevlett.48.1425},
 volume = {48},
 journal = {Phys. Rev. Lett.},
 publisher = {American Physical Society (APS)},
 title = {Efficacious Form for Model Pseudopotentials},
 issn = {0031-9007},
 year = {1982},
 month = may,
}

@article{Setten2018,
 author = {van Setten, M.J. and Giantomassi, M. and Bousquet, E. and Verstraete, M.J. and Hamann, D.R. and Gonze, X. and Rignanese, G.-M.},
 doi = {10.1016/j.cpc.2018.01.012},
 pages = {39-54},
 source = {Crossref},
 url = {http://dx.doi.org/10.1016/j.cpc.2018.01.012},
 volume = {226},
 journal = {Comput. Phys. Commun.},
 publisher = {Elsevier BV},
 title = {The {PseudoDojo}: {Training} and grading a 85 element optimized norm-conserving pseudopotential table},
 issn = {0010-4655},
 year = {2018},
 month = may,
}

@article{Garcia2018,
 author = {García, Alberto and Verstraete, Matthieu J. and Pouillon, Yann and Junquera, Javier},
 doi = {10.1016/j.cpc.2018.02.011},
 pages = {51-71},
 source = {Crossref},
 url = {http://dx.doi.org/10.1016/j.cpc.2018.02.011},
 volume = {227},
 journal = {Computer Physics Communications},
 publisher = {Elsevier BV},
 title = {The psml format and library for norm-conserving pseudopotential data curation and interoperability},
 issn = {0010-4655},
 year = {2018},
 month = jun,
}

@article{Thonhauser2009,
 author = {Thonhauser, T. and Ceresoli, D. and Mostofi, A. A. and Marzari, N. and Resta, R. and Vanderbilt, D.},
 journal = {J. Chem. Phys.},
 pages = {101101},
 title = {A converse approach to the calculation of {NMR} shielding tensors},
 volume = {131},
 year = {2009},
 url = {https://aip.scitation.org/doi/abs/10.1063/1.3216028},
 doi = {10.1063/1.3216028},
}

@article{Ceresoli2006,
 author = {Ceresoli, Davide and Thonhauser, T. and Vanderbilt, David and Resta, R.},
 journal = {Phys. Rev. B},
 pages = {024408},
 title = {Orbital magnetization in crystalline solids: {Multi-band} insulators, Chern insulators, and metals},
 volume = {74},
 year = {2006},
 url = {https://doi.org/10.1103/physrevb.74.024408},
 doi = {10.1103/physrevb.74.024408},
 number = {2},
 source = {Crossref},
 publisher = {American Physical Society (APS)},
 issn = {1098-0121, 1550-235X},
 month = jul,
}

@article{Martin1987,
  author  = {R. L. Martin et al.},
  title   = {Atomic Weights of the Elements},
  journal = {Pure $\&$ Appl. Chem.},
  year    = {1987},
  pages   = {841-854},
  volume  = {60},
  doi     = {10.1351/pac198860060841},
}

@article{Henkelman2000a,
  author  = {G. Henkelman and B. P. Uberuaga and H. Jonsson},
  title   = {A climbing image nudged elastic band method for finding saddle points and minimum energy paths},
  journal = {The Journal of Chem. Phys.},
  year    = {2000},
  pages   = {9901},
  volume  = {113},
  doi     = {10.1063/1.1329672},
}

@article{Bernasconi1995,
  author  = {M. Bernasconi and G. L. Chairotti and P. Focher and S. Scandolo and E. Tosatti and M. Parrinello},
  title   = {First-Principles-constant pressure molecular dynamics},
  journal = {J. Phys. Chem. Solids},
  year    = {1995},
  pages   = {501-505},
  volume  = {56},
  url     = {https://doi.org/10.1016/0022-3697(94)00228-2},
}

@article{Chelikowsky2000,
  author   = {James R Chelikowsky},
  title    = {The pseudopotential-density functional method applied to nanostructures},
  journal  = {Journal of Physics D: Applied Physics},
  year     = {2000},
  pages    = {R33},
  volume   = {33},
  number   = {8},
  abstract = {In this review, I will describe the combination of pseudopotentials and density functional theory to determine the electronic structure of matter. This combination, called the pseudopotential-density functional method (PDFM), represents the most popular technique for examining a wide range of structural and electronic properties. I will illustrate applications of the PDFM to problems of current interest: nanostructures and other complex confined systems.},
  url      = {http://stacks.iop.org/0022-3727/33/i=8/a=201},
}

@article{Weinan2002,
  author  = {E. Weinan and W. Ren and E. Vanden-Eijnden},
  title   = {String Method for the study of rare events},
  journal = {Phys. Rev. B},
  year    = {2002},
  pages   = {052301},
  volume  = {66},
  url     = {https://doi.org/10.1103/PhysRevB.66.052301},
}

@article{Schlegel1982,
  author  = {H. B. Schlegel},
  title   = {Optimization of equilibrium geometries and transition structures},
  journal = {J. Comp. Chem.},
  year    = {1982},
  pages   = {214-218},
  volume  = {3},
}

@book{Allen1987a,
  title     = {Computer Simulation of Liquids},
  publisher = {Oxford University Press},
  year      = {1987},
  author    = {M. P. Allen and D. J. Tildesley},
}

@article{Zhang1997,
  author  = {F. Zhang},
  title   = {Operator-splitting integrators for constant-temperature molecular dynamics},
  journal = {J. Chem. Phys.},
  year    = {1997},
  pages   = {6102},
  volume  = {106},
  url     = {https://doi.org/10.1063/1.473273},
}

@article{Minary2003,
  author  = {P. Minary and G. J. Martyna and M. E. Tuckerman},
  title   = {Algorithms and novel applications based on the isokinetic ensemble. I. Biophysical and path integral molecular dynamics},
  journal = {J. Chem. Phys.},
  year    = {2003},
  pages   = {2510},
  volume  = {118},
  url     = {https://doi.org/10.1063/1.1534582},
}

@article{Martyna1996,
  author  = {G. J. Martyna and M. E. Tuckerman and D. J. Tobias and M. K. Klein},
  title   = {Explict reversible integrators for extended systems dynamics},
  journal = {Mol. Phys.},
  year    = {1996},
  pages   = {1117-1157},
  volume  = {87},
  url     = {https://doi.org/10.1080/00268979600100761},
}

@article{Blanes2002,
  author  = {S. Blanes and P. C. Moan},
  title   = {Practical symplectic partitioned Runge--Kutta and Runge--Kutta--Nystrom methods},
  journal = {J. Comp. and Appl. Math.},
  year    = {2002},
  pages   = {313-330},
  volume  = {142},
  url     = {https://doi.org/10.1016/S0377-0427(01)00492-7},
}

@article{Yoshida1990,
  author  = {H. Yoshida},
  title   = {Construction of higher order sympletic integrators},
  journal = {Phys. Lett. A},
  year    = {1990},
  pages   = {262-268},
  volume  = {150},
  url     = {https://doi.org/10.1016/0375-9601(90)90092-3},
}

@article{Hairer2003,
  author  = {E. Hairer and C. Lubich and G. Wanner},
  title   = {Geometric numerical integration illustrated by the Stomer-Verlet Method},
  journal = {Acta Numerica},
  year    = {2003},
  pages   = {399-450},
  volume  = {12},
  url     = {https://doi.org/10.1017/S0962492902000144},
}

@article{Sheppard2008,
  author  = {D. Sheppard and R. Terrell and G. Henkelman},
  title   = {Optimization methods for finding minimum energy paths},
  journal = {J. Chem. Phys.},
  year    = {2008},
  pages   = {134106},
  volume  = {128},
}

@book{Berne1998,
  title     = {Classical and Quantum Dynamics in Condensed Phase Simulations},
  publisher = {World Scientific, Singapore},
  year      = {1998},
  editor    = {B. J. Berne and G. Ciccotti and D. F. Cocker},
}

@article{Komeiji2007,
  author  = {Y. Komeiji},
  title   = {Implementation of the blue moon ensemble method},
  journal = {Chem-bio informations Journal},
  year    = {2007},
  pages   = {12-23},
  volume  = {7},
  url     = {http://doi.org/10.1273/cbij.7.12},
}

@article{Goodrow2009,
  author  = {A. Goodrow and A. T. Bell and M. Head-Gordon},
  title   = {Transition state-finding strategies for use with the growing string method},
  journal = {J. Chem. Phys.},
  year    = {2009},
  pages   = {244108},
  volume  = {130},
  url     = {https://doi.org/10.1063/1.3156312},
}

@article{Sharma2011,
  title = {Bootstrap Approximation for the Exchange-Correlation Kernel of Time-Dependent Density-Functional Theory},
  author = {Sharma, S. and Dewhurst, J. K. and Sanna, A. and Gross, E. K. U.},
  journal = {Phys. Rev. Lett.},
  volume = {107},
  issue = {18},
  pages = {186401},
  numpages = {5},
  year = {2011},
  month = {Oct},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.107.186401},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.107.186401}
}

@article{Chen2015,
  title = {Accurate band gaps of extended systems via efficient vertex corrections in $GW$},
  author = {Chen, Wei and Pasquarello, Alfredo},
  journal = {Phys. Rev. B},
  volume = {92},
  issue = {4},
  pages = {041115},
  numpages = {5},
  year = {2015},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.92.041115},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.92.041115}
}

@article{Berger2015,
  title = {Fully Parameter-Free Calculation of Optical Spectra for Insulators, Semiconductors, and Metals from a Simple Polarization Functional},
  author = {Berger, J. A.},
  journal = {Phys. Rev. Lett.},
  volume = {115},
  issue = {13},
  pages = {137402},
  numpages = {5},
  year = {2015},
  month = {Sep},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.115.137402},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.115.137402}
}

@article{Rigamonti2015,
  title = {Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme},
  author = {Rigamonti, Santiago and Botti, Silvana and Veniard, Val\'erie and Draxl, Claudia and Reining, Lucia and Sottile, Francesco},
  journal = {Phys. Rev. Lett.},
  volume = {114},
  issue = {14},
  pages = {146402},
  numpages = {5},
  year = {2015},
  month = {Apr},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.114.146402},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.114.146402}
}

@article{Chen2016,
  title = {Ab initio Electronic Structure of Liquid Water},
  author = {Chen, Wei and Ambrosio, Francesco and Miceli, Giacomo and Pasquarello, Alfredo},
  journal = {Phys. Rev. Lett.},
  volume = {117},
  issue = {18},
  pages = {186401},
  numpages = {6},
  year = {2016},
  month = {Oct},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.117.186401},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.117.186401}
}

@article{Carrier2007,
  title = {General treatment of the singularities in Hartree-Fock and exact-exchange Kohn-Sham methods for solids},
  author = {Carrier, Pierre and Rohra, Stefan and G\"orling, Andreas},
  journal = {Phys. Rev. B},
  volume = {75},
  issue = {20},
  pages = {205126},
  numpages = {10},
  year = {2007},
  month = {May},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.75.205126},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.75.205126}
}

@article{Gygi1986,
  title = {Self-consistent Hartree-Fock and screened-exchange calculations in solids: Application to silicon},
  author = {Gygi, F. and Baldereschi, A.},
  journal = {Phys. Rev. B},
  volume = {34},
  issue = {6},
  pages = {4405--4408},
  numpages = {0},
  year = {1986},
  month = {Sep},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.34.4405},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.34.4405}
}

@article{Spencer2008,
  title = {Efficient calculation of the exact exchange energy in periodic systems using a truncated Coulomb potential},
  author = {Spencer, James and Alavi, Ali},
  journal = {Phys. Rev. B},
  volume = {77},
  issue = {19},
  pages = {193110},
  numpages = {4},
  year = {2008},
  month = {May},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.77.193110},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.77.193110}
}

@article{Bechstedt1992,
  title = "An efficient method for calculating quasiparticle energies in semiconductors",
  journal = "Solid State Communications",
  volume = "84",
  number = "7",
  pages = "765 - 770",
  year = "1992",
  issn = "0038-1098",
  doi = "https://doi.org/10.1016/0038-1098(92)90476-P",
  url = "http://www.sciencedirect.com/science/article/pii/003810989290476P",
  author = "F. Bechstedt and R. Del Sole and G. Cappellini and Lucia Reining"
}

@article{vonderLinden1988,
  title = {Precise quasiparticle energies and Hartree-Fock bands of semiconductors and insulators},
  author = {von der Linden, Wolfgang and Horsch, Peter},
  journal = {Phys. Rev. B},
  volume = {37},
  issue = {14},
  pages = {8351--8362},
  numpages = {0},
  year = {1988},
  month = {May},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.37.8351},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.37.8351}
}

@article{Taut1985,
  title={Frequency moments of the dielectric function for an inhomogeneous electron gas},
  author={Taut, M},
  journal={Journal of Physics C: Solid State Physics},
  volume={18},
  number={13},
  pages={2677},
  year={1985},
  publisher={IOP Publishing}
}

@article{Engel1993,
  title = {Generalized plasmon-pole model and plasmon band structures of crystals},
  author = {Engel, G. E. and Farid, Behnam},
  journal = {Phys. Rev. B},
  volume = {47},
  issue = {23},
  pages = {15931--15934},
  numpages = {0},
  year = {1993},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.47.15931},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.47.15931}
}

@article{Ismail-Beigi2006,
  title = {Truncation of periodic image interactions for confined systems},
  author = {Ismail-Beigi, Sohrab},
  journal = {Phys. Rev. B},
  volume = {73},
  issue = {23},
  pages = {233103},
  numpages = {4},
  year = {2006},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.73.233103},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.73.233103}
}

@article{Rozzi2006,
  title = {Exact Coulomb cutoff technique for supercell calculations},
  author = {Rozzi, Carlo A. and Varsano, Daniele and Marini, Andrea and Gross, Eberhard K. U. and Rubio, Angel},
  journal = {Phys. Rev. B},
  volume = {73},
  issue = {20},
  pages = {205119},
  numpages = {13},
  year = {2006},
  month = {May},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.73.205119},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.73.205119}
}

@article{Rocca2008,
 author = {Rocca, Dario and Gebauer, Ralph and Saad, Yousef and Baroni, Stefano},
 doi = {10.1063/1.2899649},
 number = {15},
 pages = {154105},
 source = {Crossref},
 url = {http://dx.doi.org/10.1063/1.2899649},
 volume = {128},
 journal = {J. Chem. Phys.},
 publisher = {AIP Publishing},
 title = {Turbo charging time-dependent density-functional theory with Lanczos chains},
 issn = {0021-9606, 1089-7690},
 year = {2008},
 month = apr,
}

@article{Setyawan2010,
 author = {Setyawan, Wahyu and Curtarolo, Stefano},
 doi = {10.1016/j.commatsci.2010.05.010},
 number = {2},
 pages = {299-312},
 source = {Crossref},
 url = {http://dx.doi.org/10.1016/j.commatsci.2010.05.010},
 volume = {49},
 journal = {Computational Materials Science},
 publisher = {Elsevier BV},
 title = {High-throughput electronic band structure calculations: {Challenges} and tools},
 issn = {0927-0256},
 year = {2010},
 month = aug,
}

@article{Petretto2018a,
 author = {Petretto, Guido and Dwaraknath, Shyam and P.C. Miranda, Henrique and Winston, Donald and Giantomassi, Matteo and van Setten, Michiel J. and Gonze, Xavier and Persson, Kristin A. and Hautier, Geoffroy and Rignanese, Gian-Marco},
 doi = {10.1038/sdata.2018.65},
 pages = {180065},
 source = {Crossref},
 url = {http://dx.doi.org/10.1038/sdata.2018.65},
 volume = {5},
 journal = {Sci. Data},
 publisher = {Springer Nature},
 title = {High-throughput density-functional perturbation theory phonons for inorganic materials},
 issn = {2052-4463},
 year = {2018},
 month = may,
}

@article{Faleev2004,
 author = {Faleev, Sergey V. and van Schilfgaarde, Mark and Kotani, Takao},
 doi = {10.1103/physrevlett.93.126406},
 number = {12},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevlett.93.126406},
 volume = {93},
 pages = {126406},
 journal = {Phys. Rev. Lett.},
 publisher = {American Physical Society (APS)},
 title = {All-Electron Self-{ConsistentGWApproximation:} {Application} to Si, {MnO,} and {NiO}},
 issn = {0031-9007, 1079-7114},
 year = {2004},
 month = sep,
}

@article{Souvatzis2008,
 author = {Souvatzis, P. and Eriksson, O. and Katsnelson, M. I. and Rudin, S. P.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevlett.100.095901},
 title = {Entropy Driven Stabilization of Energetically Unstable Crystal Structures Explained from First Principles Theory},
 url = {http://dx.doi.org/10.1103/physrevlett.100.095901},
 journal = {Phys. Rev. Lett.},
 issn = {0031-9007, 1079-7114},
 number = {9},
 month = mar,
 volume = {100},
 source = {Crossref},
 year = {2008},
}

@article{Ghosez1996,
 author = {Ghosez, Ph and Gonze, X and Michenaud, J.-P},
 publisher = {IOP Publishing},
 doi = {10.1209/epl/i1996-00404-8},
 title = {Coulomb interaction and ferroelectric instability of {BaTiO3}},
 url = {http://dx.doi.org/10.1209/epl/i1996-00404-8},
 journal = {Europhys. Lett.},
 issn = {0295-5075, 1286-4854},
 number = {9},
 month = mar,
 volume = {33},
 source = {Crossref},
 year = {1996},
 pages = {713-718},
}

@article{GaalNagy2006,
 author = {Ga\'al-Nagy, Katalin and Strauch, Dieter},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.73.014117},
 title = {Phonons in the $\beta$-{tin,Imma,} and sh phases of silicon from ab initio calculations},
 url = {http://dx.doi.org/10.1103/physrevb.73.014117},
 journal = {Phys. Rev. B},
 issn = {1098-0121, 1550-235X},
 number = {1},
 month = jan,
 volume = {73},
 source = {Crossref},
 year = {2006},
 pages = {014117}
}

@article{Zacharias2016,
 author = {Zacharias, Marios and Giustino, Feliciano},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.94.075125},
 title = {One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization},
 url = {http://dx.doi.org/10.1103/physrevb.94.075125},
 journal = {Phys. Rev. B},
 issn = {2469-9950, 2469-9969},
 number = {7},
 month = aug,
 volume = {94},
 source = {Crossref},
 year = {2016},
}

@book{Nye1985,
author = {Nye, J.F.},
title = {Physical Properties of Crystals},
publisher = {Clarendon Press - Oxford},
year = {1985},
doi = {10.1002/crat.2170211204},
}

@article{Vanderbilt2000,
title = "Berry-phase theory of proper piezoelectric response",
journal = "Journal of Physics and Chemistry of Solids",
volume = "61",
number = "2",
pages = "147 - 151",
year = "2000",
issn = "0022-3697",
doi = "https://doi.org/10.1016/S0022-3697(99)00273-5",
url = "http://www.sciencedirect.com/science/article/pii/S0022369799002735",
author = "D Vanderbilt",
keywords = "Berry phase"
}

@article{DeGironcoli1995,
  title = {Lattice dynamics of metals from density-functional perturbation theory},
  author = {de Gironcoli, Stefano},
  journal = {Phys. Rev. B},
  volume = {51},
  issue = {10},
  pages = {6773--6776},
  numpages = {0},
  year = {1995},
  month = {Mar},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.51.6773},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.51.6773}
}

@article{Sutton1953,
  title = {The Variation of the Elastic Constants of Crystalline Aluminum with Temperature between 63$^\circ$ K and 773$^\circ$ K},
  author = {Sutton, Paul M.},
  journal = {Phys. Rev.},
  volume = {91},
  issue = {4},
  pages = {816--821},
  numpages = {0},
  year = {1953},
  month = {Aug},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRev.91.816},
  url = {https://link.aps.org/doi/10.1103/PhysRev.91.816}
}

@article{Sai2002,
  title = {Theory of structural response to macroscopic electric fields in ferroelectric systems},
  author = {Sai, N. and Rabe, K. M. and Vanderbilt, D.},
  journal = {Phys. Rev. B},
  volume = {66},
  issue = {10},
  pages = {104108},
  numpages = {17},
  year = {2002},
  month = {Sep},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.66.104108},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.66.104108}
}

@article{Zhang1998,
 author = {Zhang, Yingkai and Yang, Weitao},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevlett.80.890},
 title = {Comment on Generalized Gradient Approximation Made Simple},
 url = {http://dx.doi.org/10.1103/physrevlett.80.890},
 journal = {Phys. Rev. Lett.},
 issn = {0031-9007, 1079-7114},
 number = {4},
 month = jan,
 volume = {80},
 source = {Crossref},
 year = {1998},
 pages = {890-890},
}

@book{Bradley1972,
author = {Bradley, C.J. and Cracknell, A.P.},
title = {The mathematical theory of symmetry in solids: representation theory
for point groups and space groups},
publisher = {Oxford, Clarendon Press},
year = {1972},
}

@article{Hamann2009,
 author = {Hamann, D. R. and Vanderbilt, David},
 doi = {10.1103/physrevb.79.045109},
 number = {4},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevb.79.045109},
 volume = {79},
 pages = {045109},
 journal = {Phys. Rev. B},
 publisher = {American Physical Society (APS)},
 title = {Maximally localized Wannier functions for {GW} quasiparticles},
 issn = {1098-0121, 1550-235X},
 year = {2009},
 month = jan,
}

@article{Setten2017,
 author = {van Setten, M. J. and Giantomassi, M. and Gonze, X. and Rignanese, G.-M. and Hautier, G.},
 doi = {10.1103/physrevb.96.155207},
 number = {15},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrevb.96.155207},
 volume = {96},
 pages = {155207},
 journal = {Phys. Rev. B},
 publisher = {American Physical Society (APS)},
 title = {Automation methodologies and large-scale validation for {GW}: {Towards} high-throughput {GW} calculations},
 issn = {2469-9950, 2469-9969},
 year = {2017},
 month = oct,
}

@article{Arponen1979a,
title = "Electron liquid in collective description. III. Positron annihilation",
journal = "Annals of Physics",
volume = "121",
number = "1",
pages = "343 - 389",
year = "1979",
issn = "0003-4916",
doi = "https://doi.org/10.1016/0003-4916(79)90101-5",
url = "http://www.sciencedirect.com/science/article/pii/0003491679901015",
author = "J Arponen and E Pajanne"
}

@article{Barbiellini1995,
  title = {Gradient correction for positron states in solids},
  author = {Barbiellini, B. and Puska, M. J. and Torsti, T. and Nieminen, R. M.},
  journal = {Phys. Rev. B},
  volume = {51},
  issue = {11},
  pages = {7341--7344},
  numpages = {0},
  year = {1995},
  month = {Mar},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.51.6773},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.51.6773}
}

@article{Gonze1990,
  title = {First-principles study of As, Sb, and Bi electronic properties},
  author = {Gonze, X. and Michenaud, J.-P. and Vigneron, J.-P.},
  journal = {Phys. Rev. B},
  volume = {41},
  issue = {17},
  pages = {11827--11836},
  numpages = {0},
  year = {1990},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.41.11827},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.41.11827}
}

@article{Lang1970,
  title = {Theory of Metal Surfaces: Charge Density and Surface Energy},
  author = {Lang, N. D. and Kohn, W.},
  journal = {Phys. Rev. B},
  volume = {1},
  issue = {12},
  pages = {4555--4568},
  numpages = {0},
  year = {1970},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.1.4555},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.1.4555}
}

@article{Verstraete2002,
  title = {Smearing scheme for finite-temperature electronic-structure calculations},
  author = {Verstraete, Matthieu and Gonze, Xavier},
  journal = {Phys. Rev. B},
  volume = {65},
  issue = {3},
  pages = {035111},
  numpages = {6},
  year = {2001},
  month = {Dec},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.65.035111},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.65.035111}
}

@article{Anglade2008,
  title = {Preconditioning of self-consistent-field cycles in density-functional theory: The extrapolar method},
  author = {Anglade, P.-M. and Gonze, X.},
  journal = {Phys. Rev. B},
  volume = {78},
  issue = {4},
  pages = {045126},
  numpages = {11},
  year = {2008},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.78.045126},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.78.045126}
}

@article{Hammer1999,
 author = {Hammer, B. and Hansen, L. B. and Nørskov, J. K.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.59.7413},
 title = {Improved adsorption energetics within density-functional theory using revised Perdew-{Burke}-Ernzerhof functionals},
 url = {http://dx.doi.org/10.1103/physrevb.59.7413},
 journal = {Phys. Rev. B},
 issn = {0163-1829, 1095-3795},
 number = {11},
 month = mar,
 volume = {59},
 source = {Crossref},
 year = {1999},
 pages = {7413-7421},
}

@article{Hamprecht1998,
 author = {Hamprecht, Fred A. and Cohen, Aron J. and Tozer, David J. and Handy, Nicholas C.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.477267},
 title = {Development and assessment of new exchange-correlation functionals},
 url = {http://dx.doi.org/10.1063/1.477267},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {15},
 month = oct,
 volume = {109},
 source = {Crossref},
 year = {1998},
 pages = {6264-6271},
}

@article{Boese2000,
 author = {Boese, A. Daniel and Doltsinis, Nikos L. and Handy, Nicholas C. and Sprik, Michiel},
 publisher = {AIP Publishing},
 doi = {10.1063/1.480732},
 title = {New generalized gradient approximation functionals},
 url = {http://dx.doi.org/10.1063/1.480732},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {4},
 month = jan,
 volume = {112},
 source = {Crossref},
 year = {2000},
 pages = {1670-1678},
}

@article{Krack2005,
 author = {Krack, M.},
 publisher = {Springer Nature},
 doi = {10.1007/s00214-005-0655-y},
 title = {Pseudopotentials for H to {Kr} optimized for gradient-corrected exchange-correlation functionals},
 url = {http://dx.doi.org/10.1007/s00214-005-0655-y},
 journal = {Theor Chem Acc},
 issn = {1432-881X, 1432-2234},
 number = {1-3},
 month = may,
 volume = {114},
 source = {Crossref},
 year = {2005},
 pages = {145-152},
}

@article{Wu2006,
 author = {Wu, Zhigang and Cohen, R. E.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.73.235116},
 title = {More accurate generalized gradient approximation for solids},
 url = {http://dx.doi.org/10.1103/physrevb.73.235116},
 journal = {Phys. Rev. B},
 issn = {1098-0121, 1550-235X},
 number = {23},
 month = jun,
 volume = {73},
 source = {Crossref},
 year = {2006},
}


@article{Cooper2010,
 author = {Cooper, Valentino R.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.81.161104},
 title = {Van der {Waals} density functional: {An} appropriate exchange functional},
 url = {http://dx.doi.org/10.1103/physrevb.81.161104},
 journal = {Phys. Rev. B},
 issn = {1098-0121, 1550-235X},
 number = {16},
 month = apr,
 volume = {81},
 source = {Crossref},
 year = {2010},
 pages = {161104}
}

@article{Boese2001,
 author = {Boese, A. Daniel and Handy, Nicholas C.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.1347371},
 title = {A new parametrization of exchange--correlation generalized gradient approximation functionals},
 url = {http://dx.doi.org/10.1063/1.1347371},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {13},
 month = apr,
 volume = {114},
 source = {Crossref},
 year = {2001},
 pages = {5497-5503},
}

@article{Guido2013,
 author = {Guido, Ciro A. and Brémond, Eric and Adamo, Carlo and Cortona, Pietro},
 publisher = {AIP Publishing},
 doi = {10.1063/1.4775591},
 title = {Communication: {One} third: {A} new recipe for the {PBE0} paradigm},
 url = {http://dx.doi.org/10.1063/1.4775591},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {2},
 month = jan,
 volume = {138},
 source = {Crossref},
 year = {2013},
 pages = {021104},
}

@article{Dirac1930,
 author = {Dirac, P. A. M.},
 publisher = {Cambridge University Press (CUP)},
 doi = {10.1017/s0305004100016108},
 title = {Note on Exchange Phenomena in the {Thomas} Atom},
 url = {http://dx.doi.org/10.1017/s0305004100016108},
 journal = {Math. Proc. Camb. Phil. Soc.},
 issn = {0305-0041, 1469-8064},
 number = {03},
 month = jul,
 volume = {26},
 source = {Crossref},
 year = {1930},
 pages = {376},
}

@article{Wigner1938,
 author = {Wigner, E.},
 publisher = {Royal Society of Chemistry (RSC)},
 doi = {10.1039/tf9383400678},
 title = {Effects of the electron interaction on the energy levels of electrons in metals},
 url = {http://dx.doi.org/10.1039/tf9383400678},
 journal = {Trans. Faraday Soc. },
 issn = {0014-7672},
 volume = {34},
 source = {Crossref},
 year = {1938},
 pages = {678},
}


@article{GellMann1957,
 author = {Gell-Mann, Murray and Brueckner, Keith A.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrev.106.364},
 title = {Correlation Energy of an Electron Gas at High Density},
 url = {http://dx.doi.org/10.1103/physrev.106.364},
 journal = {Phys. Rev.},
 issn = {0031-899X},
 number = {2},
 month = apr,
 volume = {106},
 source = {Crossref},
 year = {1957},
 pages = {364-368},
}

@article{Hedin1971,
 author = {Hedin, L and Lundqvist, B I},
 publisher = {IOP Publishing},
 doi = {10.1088/0022-3719/4/14/022},
 title = {Explicit local exchange-correlation potentials},
 url = {http://dx.doi.org/10.1088/0022-3719/4/14/022},
 journal = {J. Phys. C: Solid State Phys.},
 issn = {0022-3719},
 number = {14},
 month = oct,
 volume = {4},
 source = {Crossref},
 year = {1971},
 pages = {2064-2083},
}

@article{Gunnarsson1976,
 author = {Gunnarsson, O. and Lundqvist, B. I.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.13.4274},
 title = {Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism},
 url = {http://dx.doi.org/10.1103/physrevb.13.4274},
 journal = {Phys. Rev. B},
 issn = {0556-2805},
 number = {10},
 month = may,
 volume = {13},
 source = {Crossref},
 year = {1976},
 pages = {4274-4298},
}

@article{Vosko1980,
 author = {Vosko, S. H. and Wilk, L. and Nusair, M.},
 publisher = {Canadian Science Publishing},
 doi = {10.1139/p80-159},
 title = {Accurate spin-dependent electron liquid correlation energies for local spin density calculations: {A} critical analysis},
 url = {http://dx.doi.org/10.1139/p80-159},
 journal = {Can. J. Phys.},
 issn = {0008-4204, 1208-6045},
 number = {8},
 month = aug,
 volume = {58},
 source = {Crossref},
 year = {1980},
 pages = {1200-1211},
}

@article{Ortiz1994,
 author = {Ortiz, G. and Ballone, P.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.50.1391},
 title = {Correlation energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas},
 url = {http://dx.doi.org/10.1103/physrevb.50.1391},
 journal = {Phys. Rev. B},
 issn = {0163-1829, 1095-3795},
 number = {3},
 month = jul,
 volume = {50},
 source = {Crossref},
 year = {1994},
 pages = {1391-1405},
}

@article{Ortiz1997,
 author = {Ortiz, G. and Ballone, P.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.56.9970},
 title = {Erratum: {Correlation} energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas {[Phys.} Rev. B50, 1391 (1994)]},
 url = {http://dx.doi.org/10.1103/physrevb.56.9970},
 journal = {Phys. Rev. B},
 issn = {0163-1829, 1095-3795},
 number = {15},
 month = oct,
 volume = {56},
 source = {Crossref},
 year = {1997},
 pages = {9970-9970},
}

@article{Perdew1992a,
 author = {Perdew, John P. and Wang, Yue},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.45.13244},
 title = {Accurate and simple analytic representation of the electron-gas correlation energy},
 url = {http://dx.doi.org/10.1103/physrevb.45.13244},
 journal = {Phys. Rev. B},
 issn = {0163-1829, 1095-3795},
 number = {23},
 month = jun,
 volume = {45},
 source = {Crossref},
 year = {1992},
 pages = {13244-13249},
}

@article{Barth1972,
 author = {Barth, U von and Hedin, L},
 publisher = {IOP Publishing},
 doi = {10.1088/0022-3719/5/13/012},
 title = {A local exchange-correlation potential for the spin polarized case. i},
 url = {http://dx.doi.org/10.1088/0022-3719/5/13/012},
 journal = {J. Phys. C: Solid State Phys.},
 issn = {0022-3719},
 number = {13},
 month = jul,
 volume = {5},
 source = {Crossref},
 year = {1972},
 pages = {1629-1642},
}

@article{Proynov1994,
 author = {Proynov, Emil I. and Salahub, Dennis R.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.49.7874},
 title = {Simple but efficient correlation functional from a model pair-correlation function},
 url = {http://dx.doi.org/10.1103/physrevb.49.7874},
 journal = {Phys. Rev. B},
 issn = {0163-1829, 1095-3795},
 number = {12},
 month = mar,
 volume = {49},
 source = {Crossref},
 year = {1994},
 pages = {7874-7886},
}

@article{Ragot2004,
 author = {Ragot, Sébastien and Cortona, Pietro},
 publisher = {AIP Publishing},
 doi = {10.1063/1.1792153},
 title = {Correlation energy of many-electron systems: {A} modified Colle--Salvetti approach},
 url = {http://dx.doi.org/10.1063/1.1792153},
 journal = {J. Chem. Phys.},
 issn = {0021-9606},
 number = {16},
 volume = {121},
 source = {Crossref},
 year = {2004},
 pages = {7671},
}

@article{Tsuneda1999,
 author = {Tsuneda, Takao and Suzumura, Toshihisa and Hirao, Kimihiko},
 publisher = {AIP Publishing},
 doi = {10.1063/1.479954},
 title = {A reexamination of exchange energy functionals},
 url = {http://dx.doi.org/10.1063/1.479954},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {13},
 month = oct,
 volume = {111},
 source = {Crossref},
 year = {1999},
 pages = {5656-5667},
}


@article{Filatov1997a,
 author = {Filatov, Michael and Thiel, Walter},
 publisher = {Informa UK Limited},
 doi = {10.1080/002689797170950},
 title = {A new gradient-corrected exchange-correlation density functional},
 url = {http://dx.doi.org/10.1080/002689797170950},
 journal = {Molecular Physics},
 issn = {0026-8976, 1362-3028},
 number = {5},
 month = aug,
 volume = {91},
 source = {Crossref},
 year = {1997},
 pages = {847-860},
}

@article{Swart2009,
 author = {Swart, Marcel and Solà, Miquel and Bickelhaupt, F. Matthias},
 publisher = {AIP Publishing},
 doi = {10.1063/1.3213193},
 title = {A new all-round density functional based on spin states and ${S}_{N}{2}$ barriers},
 url = {http://dx.doi.org/10.1063/1.3213193},
 journal = {J. Chem. Phys.},
 issn = {0021-9606},
 number = {9},
 volume = {131},
 source = {Crossref},
 year = {2009},
 pages = {094103},
}

@article{Boese2003,
 author = {Boese, A. Daniel and Chandra, Amalendu and Martin, Jan M. L. and Marx, Dominik},
 publisher = {AIP Publishing},
 doi = {10.1063/1.1599338},
 title = {From ab initio quantum chemistry to molecular dynamics: {The} delicate case of hydrogen bonding in ammonia},
 url = {http://dx.doi.org/10.1063/1.1599338},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {12},
 month = sep,
 volume = {119},
 source = {Crossref},
 year = {2003},
 pages = {5965-5980},
}

@article{Menconi2001,
 author = {Menconi, Giuseppina and Wilson, Philip J. and Tozer, David J.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.1342776},
 title = {Emphasizing the exchange-correlation potential in functional development},
 url = {http://dx.doi.org/10.1063/1.1342776},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {9},
 month = mar,
 volume = {114},
 source = {Crossref},
 year = {2001},
 pages = {3958-3967},
}

@article{Cohen2000,
 author = {Cohen, Aron J and Handy, Nicholas C},
 publisher = {Elsevier BV},
 doi = {10.1016/s0009-2614(99)01273-7},
 title = {Assessment of exchange correlation functionals},
 url = {http://dx.doi.org/10.1016/s0009-2614(99)01273-7},
 journal = {Chemical Physics Letters},
 issn = {0009-2614},
 number = {1-2},
 month = jan,
 volume = {316},
 source = {Crossref},
 year = {2000},
 pages = {160-166},
}

@article{Bremond2012,
 author = {Brémond, Éric and Pilard, Diane and Ciofini, Ilaria and Chermette, Henry and Adamo, Carlo and Cortona, Pietro},
 publisher = {Springer Nature},
 doi = {10.1007/s00214-012-1184-0},
 title = {Generalized gradient exchange functionals based on the gradient-regulated connection: {A} new member of the {TCA} family},
 url = {http://dx.doi.org/10.1007/s00214-012-1184-0},
 journal = {Theor Chem Acc},
 issn = {1432-881X, 1432-2234},
 number = {3},
 month = mar,
 volume = {131},
 source = {Crossref},
 year = {2012},
}

@article{Tognetti2008,
 author = {Tognetti, Vincent and Cortona, Pietro and Adamo, Carlo},
 publisher = {Elsevier BV},
 doi = {10.1016/j.cplett.2008.06.032},
 title = {Increasing physical constraints and improving performances in a parameter-free {GGA} functional},
 url = {http://dx.doi.org/10.1016/j.cplett.2008.06.032},
 journal = {Chemical Physics Letters},
 issn = {0009-2614},
 number = {4-6},
 month = jul,
 volume = {460},
 source = {Crossref},
 year = {2008},
 pages = {536-539},
}

@article{Tognetti2008a,
 author = {Tognetti, Vincent and Cortona, Pietro and Adamo, Carlo},
 publisher = {AIP Publishing},
 doi = {10.1063/1.2816137},
 title = {A new parameter-free correlation functional based on an average atomic reduced density gradient analysis},
 url = {http://dx.doi.org/10.1063/1.2816137},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {3},
 month = jan,
 volume = {128},
 source = {Crossref},
 year = {2008},
 pages = {034101},
}

@article{Perdew1997,
 author = {Perdew, John P. and Burke, Kieron and Ernzerhof, Matthias},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevlett.78.1396},
 title = {Generalized Gradient Approximation Made Simple {[Phys.} Rev. Lett. 77, 3865 (1996)]},
 url = {http://dx.doi.org/10.1103/physrevlett.78.1396},
 journal = {Phys. Rev. Lett.},
 issn = {0031-9007, 1079-7114},
 number = {7},
 month = feb,
 volume = {78},
 source = {Crossref},
 year = {1997},
 pages = {1396-1396},
}

@article{Becke1986,
 author = {Becke, A. D.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.450025},
 title = {Density functional calculations of molecular bond energies},
 url = {http://dx.doi.org/10.1063/1.450025},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {8},
 month = apr,
 volume = {84},
 source = {Crossref},
 year = {1986},
 pages = {4524-4529},
}

@article{Herman1969,
 author = {Herman, Frank and Van Dyke, John P. and Ortenburger, Irene B.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevlett.22.807},
 title = {Improved Statistical Exchange Approximation for Inhomogeneous Many-Electron Systems},
 url = {http://dx.doi.org/10.1103/physrevlett.22.807},
 journal = {Phys. Rev. Lett.},
 issn = {0031-9007},
 number = {16},
 month = apr,
 volume = {22},
 source = {Crossref},
 year = {1969},
 pages = {807-811},
}


@article{Herman2009,
 author = {Herman, F. and Ortenburger, I. B. and Van Dyke, J. P.},
 publisher = {Wiley},
 doi = {10.1002/qua.560040746},
 title = {A method for improving the physical realism of first-principles band structure calculations},
 url = {http://dx.doi.org/10.1002/qua.560040746},
 journal = {Int. J. Quantum Chem.},
 issn = {0020-7608, 1097-461X},
 number = {S3B},
 month = jun,
 volume = {4},
 source = {Crossref},
 year = {2009},
 pages = {827-846},
}

@article{Becke1988,
 author = {Becke, A. D.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physreva.38.3098},
 title = {Density-functional exchange-energy approximation with correct asymptotic behavior},
 url = {http://dx.doi.org/10.1103/physreva.38.3098},
 journal = {Phys. Rev. A},
 issn = {0556-2791},
 number = {6},
 month = sep,
 volume = {38},
 source = {Crossref},
 year = {1988},
 pages = {3098-3100},
}

@article{Gill1996,
 author = {Gill, Peter M. W.},
 publisher = {Informa UK Limited},
 doi = {10.1080/002689796173813},
 title = {A new gradient-corrected exchange functional},
 url = {http://dx.doi.org/10.1080/002689796173813},
 journal = {Molecular Physics},
 issn = {0026-8976, 1362-3028},
 number = {2},
 month = oct,
 volume = {89},
 source = {Crossref},
 year = {1996},
 pages = {433-445},
}

@article{Perdew1986a,
 author = {Perdew, John P. and Yue, Wang},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.33.8800},
 title = {Accurate and simple density functional for the electronic exchange energy: {Generalized} gradient approximation},
 url = {http://dx.doi.org/10.1103/physrevb.33.8800},
 journal = {Phys. Rev. B},
 issn = {0163-1829},
 number = {12},
 month = jun,
 volume = {33},
 source = {Crossref},
 year = {1986},
 pages = {8800-8802},
}

@article{Perdew1993,
 author = {Perdew, John P. and Chevary, J. A. and Vosko, S. H. and Jackson, Koblar A. and Pederson, Mark R. and Singh, D. J. and Fiolhais, Carlos},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.48.4978.2},
 title = {Erratum: {Atoms,} molecules, solids, and surfaces: {Applications} of the generalized gradient approximation for exchange and correlation},
 url = {http://dx.doi.org/10.1103/physrevb.48.4978.2},
 journal = {Phys. Rev. B},
 issn = {0163-1829, 1095-3795},
 number = {7},
 month = aug,
 volume = {48},
 source = {Crossref},
 year = {1993},
 pages = {4978-4978},
}

@article{Handy2001,
 author = {Handy, Nicholas C. and Cohen, Aron J.},
 publisher = {Informa UK Limited},
 doi = {10.1080/00268970010018431},
 title = {Left-right correlation energy},
 url = {http://dx.doi.org/10.1080/00268970010018431},
 journal = {Molecular Physics},
 issn = {0026-8976, 1362-3028},
 number = {5},
 month = mar,
 volume = {99},
 source = {Crossref},
 year = {2001},
 pages = {403-412},
}

@article{DePristo1987,
 author = {DePristo, Andrew E. and Kress, Joel D.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.452230},
 title = {Rational function representation for accurate exchange energy functionals},
 url = {http://dx.doi.org/10.1063/1.452230},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {3},
 month = feb,
 volume = {86},
 source = {Crossref},
 year = {1987},
 pages = {1425-1428},
}

@article{Lacks1993,
 author = {Lacks, Daniel J. and Gordon, Roy G.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physreva.47.4681},
 title = {Pair interactions of rare-gas atoms as a test of exchange-energy-density functionals in regions of large density gradients},
 url = {http://dx.doi.org/10.1103/physreva.47.4681},
 journal = {Phys. Rev. A},
 issn = {1050-2947, 1094-1622},
 number = {6},
 month = jun,
 volume = {47},
 source = {Crossref},
 year = {1993},
 pages = {4681-4690},
}


@article{Perdew2008,
 author = {Perdew, John P. and Ruzsinszky, Adrienn and Csonka, Gábor I. and Vydrov, Oleg A. and Scuseria, Gustavo E. and Constantin, Lucian A. and Zhou, Xiaolan and Burke, Kieron},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevlett.100.136406},
 title = {Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces},
 url = {http://dx.doi.org/10.1103/physrevlett.100.136406},
 journal = {Phys. Rev. Lett.},
 issn = {0031-9007, 1079-7114},
 number = {13},
 month = apr,
 volume = {100},
 source = {Crossref},
 year = {2008},
}

@article{Adamo1998,
 author = {Adamo, Carlo and Barone, Vincenzo},
 publisher = {AIP Publishing},
 doi = {10.1063/1.475428},
 title = {Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: The m${PW}$ and m${PW1PW}$ models},
 url = {http://dx.doi.org/10.1063/1.475428},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {2},
 month = jan,
 volume = {108},
 source = {Crossref},
 year = {1998},
 pages = {664-675},
}

@article{Armiento2005,
 author = {Armiento, R. and Mattsson, A. E.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.72.085108},
 title = {Functional designed to include surface effects in self-consistent density functional theory},
 url = {http://dx.doi.org/10.1103/physrevb.72.085108},
 journal = {Phys. Rev. B},
 issn = {1098-0121, 1550-235X},
 number = {8},
 month = aug,
 volume = {72},
 source = {Crossref},
 year = {2005},
 pages = {085108}
}

@article{Mattsson2008,
 author = {Mattsson, Ann E. and Armiento, Rickard and Paier, Joachim and Kresse, Georg and Wills, John M. and Mattsson, Thomas R.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.2835596},
 title = {The {AM05} density functional applied to solids},
 url = {http://dx.doi.org/10.1063/1.2835596},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {8},
 month = feb,
 volume = {128},
 source = {Crossref},
 year = {2008},
 pages = {084714},
}

@article{Madsen2007,
 author = {Madsen, Georg K. H.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.75.195108},
 title = {Functional form of the generalized gradient approximation for exchange: The PBE $\alpha$ functional},
 url = {http://dx.doi.org/10.1103/physrevb.75.195108},
 journal = {Phys. Rev. B},
 issn = {1098-0121, 1550-235X},
 number = {19},
 month = may,
 volume = {75},
 source = {Crossref},
 year = {2007},
}

@article{Adamo2002,
 author = {Adamo, Carlo and Barone, Vincenzo},
 publisher = {AIP Publishing},
 doi = {10.1063/1.1458927},
 title = {Physically motivated density functionals with improved performances: {The} modified Perdew--{Burke}--Ernzerhof model},
 url = {http://dx.doi.org/10.1063/1.1458927},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {14},
 month = apr,
 volume = {116},
 source = {Crossref},
 year = {2002},
 pages = {5933-5940},
}

@article{Xu2004,
 author = {Xu, Xin and Goddard, William A.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.1771632},
 title = {The extended Perdew-{Burke}-Ernzerhof functional with improved accuracy for thermodynamic and electronic properties of molecular systems},
 url = {http://dx.doi.org/10.1063/1.1771632},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {9},
 month = sep,
 volume = {121},
 source = {Crossref},
 year = {2004},
 pages = {4068-4082},
}

@article{Mortensen2005,
 author = {Mortensen, J. J. and Kaasbjerg, K. and Frederiksen, S. L. and Nørskov, J. K. and Sethna, J. P. and Jacobsen, K. W.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevlett.95.216401},
 title = {{Bayesian} Error Estimation in Density-Functional Theory},
 url = {http://dx.doi.org/10.1103/physrevlett.95.216401},
 journal = {Phys. Rev. Lett.},
 issn = {0031-9007, 1079-7114},
 number = {21},
 month = nov,
 volume = {95},
 source = {Crossref},
 year = {2005},
}

@article{Pedroza2009,
 author = {Pedroza, Luana S. and da Silva, Antonio J. R. and Capelle, K.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.79.201106},
 title = {Gradient-dependent density functionals of the Perdew-{Burke}-Ernzerhof type for atoms, molecules, and solids},
 url = {http://dx.doi.org/10.1103/physrevb.79.201106},
 journal = {Phys. Rev. B},
 issn = {1098-0121, 1550-235X},
 number = {20},
 month = may,
 volume = {79},
 source = {Crossref},
 year = {2009},
}

@article{Lee1988,
 author = {Lee, Chengteh and Yang, Weitao and Parr, Robert G.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.37.785},
 title = {Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density},
 url = {http://dx.doi.org/10.1103/physrevb.37.785},
 journal = {Phys. Rev. B},
 issn = {0163-1829},
 number = {2},
 month = jan,
 volume = {37},
 source = {Crossref},
 year = {1988},
 pages = {785-789},
}

@article{Miehlich1989,
 author = {Miehlich, Burkhard and Savin, Andreas and Stoll, Hermann and Preuss, Heinzwerner},
 publisher = {Elsevier BV},
 doi = {10.1016/0009-2614(89)87234-3},
 title = {Results obtained with the correlation energy density functionals of becke and Lee, Yang and {Parr}},
 url = {http://dx.doi.org/10.1016/0009-2614(89)87234-3},
 journal = {Chemical Physics Letters},
 issn = {0009-2614},
 number = {3},
 month = may,
 volume = {157},
 source = {Crossref},
 year = {1989},
 pages = {200-206},
}

@article{Perdew1986,
 author = {Perdew, John P.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.33.8822},
 title = {Density-functional approximation for the correlation energy of the inhomogeneous electron gas},
 url = {http://dx.doi.org/10.1103/physrevb.33.8822},
 journal = {Phys. Rev. B},
 issn = {0163-1829},
 number = {12},
 month = jun,
 volume = {33},
 source = {Crossref},
 year = {1986},
 pages = {8822-8824},
}

@article{Langreth1981,
 author = {Langreth, David C. and Mehl, M. J.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevlett.47.446},
 title = {Easily Implementable Nonlocal Exchange-Correlation Energy Functional},
 url = {http://dx.doi.org/10.1103/physrevlett.47.446},
 journal = {Phys. Rev. Lett.},
 issn = {0031-9007},
 number = {6},
 month = aug,
 volume = {47},
 source = {Crossref},
 year = {1981},
 pages = {446-450},
}

@article{Klimes2011,
 author = {Klimeš, Jiří and Bowler, David R. and Michaelides, Angelos},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.83.195131},
 title = {Van der {Waals} density functionals applied to solids},
 url = {http://dx.doi.org/10.1103/physrevb.83.195131},
 journal = {Phys. Rev. B},
 issn = {1098-0121, 1550-235X},
 number = {19},
 month = may,
 volume = {83},
 source = {Crossref},
 year = {2011},
}

@article{Ruzsinszky2009,
 author = {Ruzsinszky, Adrienn and Csonka, Gábor I. and Scuseria, Gustavo E.},
 publisher = {American Chemical Society (ACS)},
 doi = {10.1021/ct8005369},
 title = {Regularized Gradient Expansion for Atoms, Molecules, and Solids},
 url = {http://dx.doi.org/10.1021/ct8005369},
 journal = {J. Chem. Theory Comput.},
 issn = {1549-9618, 1549-9626},
 number = {4},
 month = apr,
 volume = {5},
 source = {Crossref},
 year = {2009},
 pages = {763-769},
}

@article{Murray2009,
 author = {Murray, Éamonn D. and Lee, Kyuho and Langreth, David C.},
 publisher = {American Chemical Society (ACS)},
 doi = {10.1021/ct900365q},
 title = {Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules},
 journal = {J. Chem. Theory Comput.},
 issn = {1549-9618, 1549-9626},
 number = {10},
 month = oct,
 volume = {5},
 source = {Crossref},
 year = {2009},
 pages = {2754-2762},
}

@article{Keal2003,
 author = {Keal, Thomas W. and Tozer, David J.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.1590634},
 title = {The exchange-correlation potential in Kohn--Sham nuclear magnetic resonance shielding calculations},
 url = {http://dx.doi.org/10.1063/1.1590634},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {6},
 month = aug,
 volume = {119},
 source = {Crossref},
 year = {2003},
 pages = {3015-3024},
}

@article{Wilson1990,
 author = {Wilson, Leslie C. and Levy, Mel},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.41.12930},
 title = {Nonlocal {Wigner}-like correlation-energy density functional through coordinate scaling},
 url = {http://dx.doi.org/10.1103/physrevb.41.12930},
 journal = {Phys. Rev. B},
 issn = {0163-1829, 1095-3795},
 number = {18},
 month = jun,
 volume = {41},
 source = {Crossref},
 year = {1990},
 pages = {12930-12932},
}

@article{Tognetti2009,
 author = {Tognetti, Vincent and Adamo, Carlo},
 publisher = {American Chemical Society (ACS)},
 doi = {10.1021/jp903672e},
 title = {Optimized {GGA} Functional for Proton Transfer Reactions},
 url = {http://dx.doi.org/10.1021/jp903672e},
 journal = {J. Phys. Chem. A},
 issn = {1089-5639, 1520-5215},
 number = {52},
 month = dec,
 volume = {113},
 source = {Crossref},
 year = {2009},
 pages = {14415-14419},
}

@article{Zhao2008,
 author = {Zhao, Yan and Truhlar, Donald G.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.2912068},
 title = {Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb--Oxford bound},
 url = {http://dx.doi.org/10.1063/1.2912068},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {18},
 month = may,
 volume = {128},
 source = {Crossref},
 year = {2008},
 pages = {184109},
}


@article{Peverati2011,
 author = {Peverati, Roberto and Zhao, Yan and Truhlar, Donald G.},
 publisher = {American Chemical Society (ACS)},
 doi = {10.1021/jz200616w},
 title = {Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance},
 url = {http://dx.doi.org/10.1021/jz200616w},
 journal = {J. Phys. Chem. Lett.},
 issn = {1948-7185},
 number = {16},
 month = jul,
 volume = {2},
 source = {Crossref},
 year = {2011},
 pages = {1991-1997},
}

@article{Tozer1998,
 author = {Tozer, David J. and Handy, Nicholas C.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.475638},
 title = {The development of new exchange-correlation functionals},
 url = {http://dx.doi.org/10.1063/1.475638},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {6},
 month = feb,
 volume = {108},
 source = {Crossref},
 year = {1998},
 pages = {2545-2555},
}

@article{Tozer1998a,
 author = {Tozer, David J. and Handy, Nicholas C.},
 publisher = {American Chemical Society (ACS)},
 doi = {10.1021/jp980259s},
 title = {Development of New Exchange-Correlation Functionals. 2},
 url = {http://dx.doi.org/10.1021/jp980259s},
 journal = {J. Phys. Chem. A},
 issn = {1089-5639, 1520-5215},
 number = {18},
 month = apr,
 volume = {102},
 source = {Crossref},
 year = {1998},
 pages = {3162-3168},
}

@article{Handy1998,
 author = {Handy, Nicholas C. and Tozer, David J.},
 publisher = {Informa UK Limited},
 doi = {10.1080/002689798167863},
 title = {The development of new exchange-correlation functionals: {3}},
 url = {http://dx.doi.org/10.1080/002689798167863},
 journal = {Molecular Physics},
 issn = {0026-8976, 1362-3028},
 number = {4},
 month = jul,
 volume = {94},
 source = {Crossref},
 year = {1998},
 pages = {707-715},
}

@article{Peverati2011a,
 author = {Peverati, Roberto and Truhlar, Donald G.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.3663871},
 title = {Communication: {A} global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry},
 url = {http://dx.doi.org/10.1063/1.3663871},
 journal = {J. Chem. Phys.},
 issn = {0021-9606, 1089-7690},
 number = {19},
 month = nov,
 volume = {135},
 source = {Crossref},
 year = {2011},
 pages = {191102},
}

@article{Adamson1998,
 author = {Adamson, Ross D and Gill, Peter M.W and Pople, John A},
 publisher = {Elsevier BV},
 doi = {10.1016/s0009-2614(97)01282-7},
 title = {Empirical density functionals},
 url = {http://dx.doi.org/10.1016/s0009-2614(97)01282-7},
 journal = {Chemical Physics Letters},
 issn = {0009-2614},
 number = {1-2},
 month = feb,
 volume = {284},
 source = {Crossref},
 year = {1998},
 pages = {6-11},
}

@article{Xu2004a,
 author = {Xu, X. and Goddard, W. A.},
 publisher = {Proceedings of the National Academy of Sciences},
 doi = {10.1073/pnas.0308730100},
 title = {From The Cover: {The} {X3LYP} extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties},
 url = {http://dx.doi.org/10.1073/pnas.0308730100},
 journal = {Proceedings of the National Academy of Sciences},
 issn = {0027-8424, 1091-6490},
 number = {9},
 month = feb,
 volume = {101},
 source = {Crossref},
 year = {2004},
 pages = {2673-2677},
}

@article{Becke1997,
 author = {Becke, Axel D.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.475007},
 title = {Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals},
 url = {http://dx.doi.org/10.1063/1.475007},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {20},
 month = nov,
 volume = {107},
 source = {Crossref},
 year = {1997},
 pages = {8554-8560},
}

@article{Boese2004,
 author = {Boese, A. Daniel and Martin, Jan M. L.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.1774975},
 title = {Development of density functionals for thermochemical kinetics},
 url = {http://dx.doi.org/10.1063/1.1774975},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {8},
 month = aug,
 volume = {121},
 source = {Crossref},
 year = {2004},
 pages = {3405-3416},
}

@article{Keal2005,
 author = {Keal, Thomas W. and Tozer, David J.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.2061227},
 title = {Semiempirical hybrid functional with improved performance in an extensive chemical assessment},
 url = {http://dx.doi.org/10.1063/1.2061227},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {12},
 month = sep,
 volume = {123},
 source = {Crossref},
 year = {2005},
 pages = {121103},
}

@article{Dahlke2005,
 author = {Dahlke, Erin E. and Truhlar, Donald G.},
 publisher = {American Chemical Society (ACS)},
 doi = {10.1021/jp052436c},
 title = {Improved Density Functionals for Water},
 journal = {J. Phys. Chem. B},
 issn = {1520-6106, 1520-5207},
 number = {33},
 month = aug,
 volume = {109},
 source = {Crossref},
 year = {2005},
 pages = {15677-15683},
}

@article{Schmider1998,
 author = {Schmider, Hartmut L. and Becke, Axel D.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.476438},
 title = {Optimized density functionals from the extended G2 test set},
 url = {http://dx.doi.org/10.1063/1.476438},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {23},
 month = jun,
 volume = {108},
 source = {Crossref},
 year = {1998},
 pages = {9624-9631},
}

@article{Fuentealba1995,
 author = {Fuentealba, P. and Reyes, O.},
 publisher = {Elsevier BV},
 doi = {10.1016/0009-2614(94)01321-l},
 title = {Further evidence of the conjoint correction to the local kinetic and exchange energy density functionals},
 url = {http://dx.doi.org/10.1016/0009-2614(94)01321-l},
 journal = {Chemical Physics Letters},
 issn = {0009-2614},
 number = {1-2},
 month = jan,
 volume = {232},
 source = {Crossref},
 year = {1995},
 pages = {31-34},
}

@article{OuYang1991,
 author = {Ou-Yang, Hui and Levy, Mel},
 publisher = {Wiley},
 doi = {10.1002/qua.560400309},
 title = {Approximate noninteracting kinetic energy functionals from a nonuniform scaling requirement},
 url = {http://dx.doi.org/10.1002/qua.560400309},
 journal = {Int. J. Quantum Chem.},
 issn = {0020-7608, 1097-461X},
 number = {3},
 month = sep,
 volume = {40},
 source = {Crossref},
 year = {1991},
 pages = {379-388},
}

@article{Constantin2011,
 author = {Constantin, Lucian A. and Fabiano, E. and Laricchia, S. and Della Sala, F.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevlett.106.186406},
 title = {Semiclassical Neutral Atom as a Reference System in Density Functional Theory},
 url = {http://dx.doi.org/10.1103/physrevlett.106.186406},
 journal = {Phys. Rev. Lett.},
 issn = {0031-9007, 1079-7114},
 number = {18},
 month = may,
 volume = {106},
 source = {Crossref},
 year = {2011},
 pages = {186406}
}

@article{Haas2011,
 author = {Haas, Philipp and Tran, Fabien and Blaha, Peter and Schwarz, Karlheinz},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.83.205117},
 title = {Construction of an optimal {GGA} functional for molecules and solids},
 url = {http://dx.doi.org/10.1103/physrevb.83.205117},
 journal = {Phys. Rev. B},
 issn = {1098-0121, 1550-235X},
 number = {20},
 month = may,
 volume = {83},
 source = {Crossref},
 year = {2011},
 pages = {205117}
}

@article{Constantin2009,
 author = {Constantin, Lucian A. and Ruzsinszky, Adrienn and Perdew, John P.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.80.035125},
 title = {Exchange-correlation energy functional based on the Airy-gas reference system},
 url = {http://dx.doi.org/10.1103/physrevb.80.035125},
 journal = {Phys. Rev. B},
 issn = {1098-0121, 1550-235X},
 number = {3},
 month = jul,
 volume = {80},
 source = {Crossref},
 year = {2009},
 pages = {035125}
}

@article{Vitos2000,
 author = {Vitos, L. and Johansson, B. and Kollár, J. and Skriver, H. L.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.62.10046},
 title = {Exchange energy in the local Airy gas approximation},
 url = {http://dx.doi.org/10.1103/physrevb.62.10046},
 journal = {Phys. Rev. B},
 issn = {0163-1829, 1095-3795},
 number = {15},
 month = oct,
 volume = {62},
 source = {Crossref},
 year = {2000},
 pages = {10046-10050},
}

@article{Schultz2005,
 author = {Schultz, Nathan E. and Zhao, Yan and Truhlar, Donald G.},
 publisher = {American Chemical Society (ACS)},
 doi = {10.1021/jp0539223},
 title = {Density Functionals for Inorganometallic and Organometallic Chemistry},
 journal = {J. Phys. Chem. A},
 issn = {1089-5639, 1520-5215},
 number = {49},
 month = dec,
 volume = {109},
 source = {Crossref},
 year = {2005},
 pages = {11127-11143},
}

@article{Zheng2009,
 author = {Zheng, Jingjing and Zhao, Yan and Truhlar, Donald G.},
 publisher = {American Chemical Society (ACS)},
 doi = {10.1021/ct800568m},
 title = {The {DBH24/08} Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights},
 url = {http://dx.doi.org/10.1021/ct800568m},
 journal = {J. Chem. Theory Comput.},
 issn = {1549-9618, 1549-9626},
 number = {4},
 month = apr,
 volume = {5},
 source = {Crossref},
 year = {2009},
 pages = {808-821},
}

@article{Tozer1997,
 author = {Tozer, David J. and Handy, Nicholas C. and Green, William H.},
 publisher = {Elsevier BV},
 doi = {10.1016/s0009-2614(97)00586-1},
 title = {Exchange-correlation functionals from ab initio electron densities},
 url = {http://dx.doi.org/10.1016/s0009-2614(97)00586-1},
 journal = {Chemical Physics Letters},
 issn = {0009-2614},
 number = {3-4},
 month = jul,
 volume = {273},
 source = {Crossref},
 year = {1997},
 pages = {183-194},
}

@article{Cohen2001,
 author = {Cohen, Aron J. and Handy, Nicholas C.},
 publisher = {Informa UK Limited},
 doi = {10.1080/00268970010023435},
 title = {Dynamic correlation},
 url = {http://dx.doi.org/10.1080/00268970010023435},
 journal = {Molecular Physics},
 issn = {0026-8976, 1362-3028},
 number = {7},
 month = apr,
 volume = {99},
 source = {Crossref},
 year = {2001},
 pages = {607-615},
}

@article{Heyd2003,
 author = {Heyd, Jochen and Scuseria, Gustavo E. and Ernzerhof, Matthias},
 publisher = {AIP Publishing},
 doi = {10.1063/1.1564060},
 title = {Hybrid functionals based on a screened Coulomb potential},
 url = {http://dx.doi.org/10.1063/1.1564060},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {18},
 month = may,
 volume = {118},
 source = {Crossref},
 year = {2003},
 pages = {8207-8215},
}

@article{Henderson2008,
 author = {Henderson, Thomas M. and Janesko, Benjamin G. and Scuseria, Gustavo E.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.2921797},
 title = {Generalized gradient approximation model exchange holes for range-separated hybrids},
 url = {http://dx.doi.org/10.1063/1.2921797},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {19},
 month = may,
 volume = {128},
 source = {Crossref},
 year = {2008},
 pages = {194105},
}

@article{Iikura2001,
 author = {Iikura, Hisayoshi and Tsuneda, Takao and Yanai, Takeshi and Hirao, Kimihiko},
 publisher = {AIP Publishing},
 doi = {10.1063/1.1383587},
 title = {A long-range correction scheme for generalized-gradient-approximation exchange functionals},
 url = {http://dx.doi.org/10.1063/1.1383587},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {8},
 month = aug,
 volume = {115},
 source = {Crossref},
 year = {2001},
 pages = {3540-3544},
}

@article{Sun2011,
 author = {Sun, Jianwei and Marsman, Martijn and Csonka, Gábor I. and Ruzsinszky, Adrienn and Hao, Pan and Kim, Yoon-Suk and Kresse, Georg and Perdew, John P.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevb.84.035117},
 title = {Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method},
 url = {http://dx.doi.org/10.1103/physrevb.84.035117},
 journal = {Phys. Rev. B},
 issn = {1098-0121, 1550-235X},
 number = {3},
 month = jul,
 volume = {84},
 source = {Crossref},
 year = {2011},
}


@article{Tao2003,
 author = {Tao, Jianmin and Perdew, John P. and Staroverov, Viktor N. and Scuseria, Gustavo E.},
 publisher = {American Physical Society (APS)},
 doi = {10.1103/physrevlett.91.146401},
 title = {Climbing the Density Functional Ladder: {Nonempirical} Meta--Generalized Gradient Approximation Designed for Molecules and Solids},
 url = {http://dx.doi.org/10.1103/physrevlett.91.146401},
 journal = {Phys. Rev. Lett.},
 issn = {0031-9007, 1079-7114},
 number = {14},
 month = sep,
 volume = {91},
 source = {Crossref},
 year = {2003},
}

@article{Perdew2004,
 author = {Perdew, John P. and Tao, Jianmin and Staroverov, Viktor N. and Scuseria, Gustavo E.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.1665298},
 title = {Meta-generalized gradient approximation: {Explanation} of a realistic nonempirical density functional},
 url = {http://dx.doi.org/10.1063/1.1665298},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {15},
 month = apr,
 volume = {120},
 source = {Crossref},
 year = {2004},
 pages = {6898-6911},
}

@article{Zhao2006,
 author = {Zhao, Yan and Truhlar, Donald G.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.2370993},
 title = {A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions},
 url = {http://dx.doi.org/10.1063/1.2370993},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {19},
 month = nov,
 volume = {125},
 source = {Crossref},
 year = {2006},
 pages = {194101},
}

@article{Zhao2007,
 author = {Zhao, Yan and Truhlar, Donald G.},
 publisher = {Springer Nature},
 doi = {10.1007/s00214-007-0310-x},
 title = {The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: {Two} new functionals and systematic testing of four M06-class functionals and 12 other functionals},
 url = {http://dx.doi.org/10.1007/s00214-007-0310-x},
 journal = {Theor Chem Account},
 issn = {1432-881X, 1432-2234},
 number = {1-3},
 month = jul,
 volume = {120},
 source = {Crossref},
 year = {2007},
 pages = {215-241},
}


@article{Voorhis1998,
 author = {Van Voorhis, Troy and Scuseria, Gustavo E.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.476577},
 title = {A novel form for the exchange-correlation energy functional},
 url = {http://dx.doi.org/10.1063/1.476577},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {2},
 month = jul,
 volume = {109},
 source = {Crossref},
 year = {1998},
 pages = {400-410},
}


@article{Boese2002,
 author = {Boese, A. Daniel and Handy, Nicholas C.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.1476309},
 title = {New exchange-correlation density functionals: {The} role of the kinetic-energy density},
 url = {http://dx.doi.org/10.1063/1.1476309},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {22},
 month = jun,
 volume = {116},
 source = {Crossref},
 year = {2002},
 pages = {9559-9569},
}

@article{Rasanen2010,
 author = {Räsänen, E. and Pittalis, S. and Proetto, C. R.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.3300063},
 title = {Universal correction for the Becke--{Johnson} exchange potential},
 url = {http://dx.doi.org/10.1063/1.3300063},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {4},
 month = jan,
 volume = {132},
 source = {Crossref},
 year = {2010},
 pages = {044112},
}

@article{Stephens1994,
 author = {Stephens, P. J. and Devlin, F. J. and Chabalowski, C. F. and Frisch, M. J.},
 publisher = {American Chemical Society (ACS)},
 doi = {10.1021/j100096a001},
 title = {Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields},
 url = {http://dx.doi.org/10.1021/j100096a001},
 journal = {J. Phys. Chem.},
 issn = {0022-3654, 1541-5740},
 number = {45},
 month = nov,
 volume = {98},
 source = {Crossref},
 year = {1994},
 pages = {11623-11627},
}

@article{Adamo1999,
 author = {Adamo, Carlo and Barone, Vincenzo},
 publisher = {AIP Publishing},
 doi = {10.1063/1.478522},
 title = {Toward reliable density functional methods without adjustable parameters: {The} {PBE0} model},
 url = {http://dx.doi.org/10.1063/1.478522},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {13},
 month = apr,
 volume = {110},
 source = {Crossref},
 year = {1999},
 pages = {6158-6170},
}


@article{Ernzerhof1999,
 author = {Ernzerhof, Matthias and Scuseria, Gustavo E.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.478401},
 title = {Assessment of the Perdew--{Burke}--Ernzerhof exchange-correlation functional},
 url = {http://dx.doi.org/10.1063/1.478401},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {11},
 month = mar,
 volume = {110},
 source = {Crossref},
 year = {1999},
 pages = {5029-5036},
}

@article{Krukau2006,
 author = {Krukau, Aliaksandr V. and Vydrov, Oleg A. and Izmaylov, Artur F. and Scuseria, Gustavo E.},
 publisher = {AIP Publishing},
 doi = {10.1063/1.2404663},
 title = {Influence of the exchange screening parameter on the performance of screened hybrid functionals},
 url = {http://dx.doi.org/10.1063/1.2404663},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {22},
 month = dec,
 volume = {125},
 source = {Crossref},
 year = {2006},
 pages = {224106},
}


@article{Heyd2006,
 author = {Heyd, Jochen and Scuseria, Gustavo E. and Ernzerhof, Matthias},
 publisher = {AIP Publishing},
 doi = {10.1063/1.2204597},
 title = {Erratum: hybrid functionals based on a screened Coulomb potential - J. Chem. Phys. 118, 8207 (2003)},
 url = {http://dx.doi.org/10.1063/1.2204597},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {21},
 month = jun,
 volume = {124},
 source = {Crossref},
 year = {2006},
 pages = {219906},
}

@article{Cortona2012,
 author = {Cortona, Pietro},
 publisher = {AIP Publishing},
 doi = {10.1063/1.3690462},
 title = {Note: {Theoretical} mixing coefficients for hybrid functionals},
 url = {http://dx.doi.org/10.1063/1.3690462},
 journal = {The Journal of Chemical Physics},
 issn = {0021-9606, 1089-7690},
 number = {8},
 month = feb,
 volume = {136},
 source = {Crossref},
 year = {2012},
 pages = {086101},
}


@book{Gombas1967,
 author = {Gombás, P.},
 publisher = {Springer Vienna},
 doi = {10.1007/978-3-7091-7950-5},
 isbn = {9783709179512, 9783709179505},
 title = {Pseudopotentiale},
 url = {http://dx.doi.org/10.1007/978-3-7091-7950-5},
 source = {Crossref},
 year = {1967},
}

% The references below were put in by hand, because they could not be imported with betterbib-doi2bibtex
% In some cases, the doi seemed malformed and made the file unparsable, so it had to be omitted.

@article{Becke1986a,
author = {Becke,A. D. },
title = {On the large-gradient behavior of the density functional exchange energy},
journal = {The Journal of Chemical Physics},
volume = {85},
number = {12},
pages = {7184-7187},
year = {1986},
doi = {10.1063/1.451353},
URL = {https://doi.org/10.1063/1.451353},
}

@article{Wilson1998,
author = {Wilson Leslie C. and Ivanov Stanislav},
title = {A new Wigner-like correlation-energy functional from coordinate scaling requirements},
journal = {International Journal of Quantum Chemistry},
volume = {69},
number = {4},
pages = {523-532},
year = {1998},
month = dec,
url = {https://doi.org/10.1002/(SICI)1097-461X(1998)69:4%3C523::AID-QUA9%3E3.0.CO;2-X},
}

@article{Filatov1997,
author = {Filatov Michael and Thiel Walter},
title = {A nonlocal correlation energy density functional from a Coulomb hole model},
journal = {International Journal of Quantum Chemistry},
volume = {62},
number = {6},
pages = {603-616},
year = {1997},
url = {https://doi.org/10.1002/(SICI)1097-461X(1997)62:6%3C603::AID-QUA4%3E3.0.CO;2-%23},
}

@article{Swart2009a,
author = {Swart, Marcel and Solà, Miquel, and Bickelhaupt, F. Matthias},
title = {Switching between OPTX and PBE exchange functionals },
journal = {Journal of Computational Methods in Sciences and Engineering},
volume = {9},
number = {1},
pages = {69-77},
year = {2009},
url = {https://content.iospress.com/articles/journal-of-computational-methods-in-sciences-and-engineering/jcm00230},
}

@article{Bloch1929,
author = {Bloch, F.},
title = {Bemerkung zur Elektronentheorie des Ferromagnetismus und der elektrischen Leitfähigkeit},
journal = {Zeitschrift für Physik},
volume = {57},
number = {7},
pages = {545-555},
year = {1929},
url = {https://doi.org/10.1007/BF01340281},
doi = {10.1007/BF01340281},
}

@incollection{Aulbur2001,
title = "Quasiparticle Calculations in Solids",
editor = "Henry Ehrenreich and Frans Spaepen",
series = "Solid State Physics",
publisher = "Academic Press",
volume = "54",
pages = "1 - 218",
year = "2000",
issn = "0081-1947",
doi = "https://doi.org/10.1016/S0081-1947(08)60248-9",
url = "http://www.sciencedirect.com/science/article/pii/S0081194708602489",
author = "Wilfried G. Aulbur and Lars Jönsson and John W. Wilkins"
}

@article{Euwema1969,
 author = {Euwema, R. N. and Stukel, D. J. and Collins, T. C. and Dewitt, J. S. and Shankland, D. G.},
 doi = {10.1103/physrev.178.1419},
 number = {3},
 pages = {1419-1423},
 source = {Crossref},
 url = {http://dx.doi.org/10.1103/physrev.178.1419},
 volume = {178},
 journal = {Phys. Rev.},
 publisher = {American Physical Society (APS)},
 title = {Crystalline Interpolation with Applications to {Brillouin}-Zone Averages and Energy-Band Interpolation},
 issn = {0031-899X},
 year = {1969},
 month = feb,
}

@article{Koelling1986,
 author = {Koelling, D.D and Wood, J.H},
 doi = {10.1016/0021-9991(86)90261-5},
 number = {2},
 pages = {253-262},
 source = {Crossref},
 url = {http://dx.doi.org/10.1016/0021-9991(86)90261-5},
 volume = {67},
 journal = {Journal of Computational Physics},
 publisher = {Elsevier BV},
 title = {On the interpolation of eigenvalues and a resultant integration scheme},
 issn = {0021-9991},
 year = {1986},
 month = dec,
}

@article{Madsen2006,
 author = {Madsen, Georg K.H. and Singh, David J.},
 doi = {10.1016/j.cpc.2006.03.007},
 number = {1},
 pages = {67-71},
 source = {Crossref},
 url = {http://dx.doi.org/10.1016/j.cpc.2006.03.007},
 volume = {175},
 journal = {Computer Physics Communications},
 publisher = {Elsevier BV},
 title = {{BoltzTraP.} A code for calculating band-structure dependent quantities},
 issn = {0010-4655},
 year = {2006},
 month = jul,
}

@article{Kolos1960,
  title = {Accurate Electronic Wave Functions for the H$_2$ Molecule},
  author = {Kolos, W. and Roothaan, C. C. J.},
  journal = {Rev. Mod. Phys.},
  volume = {32},
  issue = {2},
  pages = {219--232},
  numpages = {0},
  year = {1960},
  month = {Apr},
  publisher = {American Physical Society},
  doi = {10.1103/RevModPhys.32.219},
  url = {https://link.aps.org/doi/10.1103/RevModPhys.32.219}
}

@article{Ceperley1980,
  title = {Ground State of the Electron Gas by a Stochastic Method},
  author = {Ceperley, D. M. and Alder, B. J.},
  journal = {Phys. Rev. Lett.},
  volume = {45},
  issue = {7},
  pages = {566--569},
  numpages = {0},
  year = {1980},
  month = {Aug},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.45.566},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.45.566}
}

@article{VanLeeuwen1994,
  title = {Exchange-correlation potential with correct asymptotic behavior},
  author = {van Leeuwen, R. and Baerends, E. J.},
  journal = {Phys. Rev. A},
  volume = {49},
  issue = {4},
  pages = {2421--2431},
  numpages = {0},
  year = {1994},
  month = {Apr},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevA.49.2421},
  url = {https://link.aps.org/doi/10.1103/PhysRevA.49.2421}
}

@article{Wojdel2013,
author = {Wojdeł, Jacek C and Hermet, Patrick and Ljungberg, Mathias P and Ghosez, Philippe and Íñiguez, Jorge},
journal = {Journal of Physics: Condensed Matter},
number = {30},
pages = {305401},
title = {First-principles model potentials for lattice-dynamical studies: general methodology and example of application to ferroic perovskite oxides},
url = {http://stacks.iop.org/0953-8984/25/i=30/a=305401},
volume = {25},
year = {2013}
}

@article{Escorihuela-Sayalero2017,
  title = {Efficient systematic scheme to construct second-principles
    lattice dynamical models},
  author = {Escorihuela-Sayalero, Carlos and Wojdeł, Jacek C. and Iniguez, Jorge},
  journal = {Phys. Rev. B},
  volume = {B 95, 094115},
  year = {2017},
  publisher = {American Physical Society},
  url={https://journals.aps.org/prb/pdf/10.1103/PhysRevB.95.094115}
}

@article{Slater1951,
 title = {A Simplification of the Hartree-Fock Method},
  author = {Slater, J. C.},
  journal = {Phys. Rev.},
  volume = {81},
  issue = {3},
  pages = {385--390},
  numpages = {0},
  year = {1951},
  month = {Feb},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRev.81.385},
  url = {https://link.aps.org/doi/10.1103/PhysRev.81.385}
}

@article{Ichimaru1987,
title = "Statistical physics of dense plasmas: Thermodynamics, transport coefficients and dynamic correlations",
journal = "Physics Reports",
volume = "149",
number = "2",
pages = "91 - 205",
year = "1987",
issn = "0370-1573",
doi = "https://doi.org/10.1016/0370-1573(87)90125-6",
url = "http://www.sciencedirect.com/science/article/pii/0370157387901256",
author = "Setsuo Ichimaru and Hiroshi Iyetomi and Shigenori Tanaka"
}

@article{Evarestov1983,
author = {Evarestov R. A. and Smirnov V. P.},
title = {Special points of the brillouin zone and their use in the solid state theory},
journal = {physica status solidi (b)},
volume = {119},
number = {1},
year = "1983",
pages = {9-40},
doi = {10.1002/pssb.2221190102},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.2221190102},
}

@article{Petersilka1996,
  title = {Excitation Energies from Time-Dependent Density-Functional Theory},
  author = {Petersilka, M. and Gossmann, U. J. and Gross, E. K. U.},
  journal = {Phys. Rev. Lett.},
  volume = {76},
  issue = {8},
  pages = {1212--1215},
  numpages = {0},
  year = {1996},
  month = {Feb},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.76.1212},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.76.1212}
}

@article{Dobson2000,
  title = {Energy-optimized local exchange-correlation kernel for the electron gas: Application to van der Waals forces},
  author = {Dobson, John F. and Wang, Jun},
  journal = {Phys. Rev. B},
  volume = {62},
  issue = {15},
  pages = {10038--10045},
  numpages = {0},
  year = {2000},
  month = {Oct},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.62.10038},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.62.10038}
}

@article{Gajdo2006,
  title = {Linear optical properties in the projector-augmented wave methodology},
  author = {Gajdoš, M. and Hummer, K. and Kresse, G. and Furthm\"uller, J. and Bechstedt, F.},
  journal = {Phys. Rev. B},
  volume = {73},
  issue = {4},
  pages = {045112},
  numpages = {9},
  year = {2006},
  month = {Jan},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.73.045112},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.73.045112}
}

@article{Slater1958,
  title = {Exchange in Spin-Polarized Energy Bands},
  author = {Slater, J. C.},
  journal = {Phys. Rev.},
  volume = {165},
  issue = {2},
  pages = {658--669},
  numpages = {0},
  year = {1968},
  month = {Jan},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRev.165.658},
  url = {https://link.aps.org/doi/10.1103/PhysRev.165.658}
}

@article{Vydrov2010,
  title = {Dispersion interactions from a local polarizability model},
  author = {Vydrov, Oleg A. and Van Voorhis, Troy},
  journal = {Phys. Rev. A},
  volume = {81},
  issue = {6},
  pages = {062708},
  numpages = {6},
  year = {2010},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevA.81.062708},
  url = {https://link.aps.org/doi/10.1103/PhysRevA.81.062708}
}

@article{Honma1977,
author = {Honma ,Akio},
title = {Dipolar Lattice-Sums with Applications to the Exciton Bands of Anthracene Crystal and the Crystal Field due to Point Charges},
journal = {Journal of the Physical Society of Japan},
volume = {42},
number = {4},
pages = {1129-1135},
year = {1977},
doi = {10.1143/JPSJ.42.1129},
URL = { https://doi.org/10.1143/JPSJ.42.1129 },
}

@article{Allen1972,
  title = {Neutron Spectroscopy of Superconductors},
  author = {Allen, Philip B.},
  journal = {Phys. Rev. B},
  volume = {6},
  issue = {7},
  pages = {2577--2579},
  numpages = {0},
  year = {1972},
  month = {Oct},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.6.2577},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.6.2577}
}

@article{Giustino2007,
  title = {Electron-phonon interaction using Wannier functions},
  author = {Giustino, Feliciano and Cohen, Marvin L. and Louie, Steven G.},
  journal = {Phys. Rev. B},
  volume = {76},
  issue = {16},
  pages = {165108},
  numpages = {19},
  year = {2007},
  month = {Oct},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.76.165108},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.76.165108}
}

@article{Allen1987,
  title = {Theory of thermal relaxation of electrons in metals},
  author = {Allen, Philip B.},
  journal = {Phys. Rev. Lett.},
  volume = {59},
  issue = {13},
  pages = {1460--1463},
  numpages = {0},
  year = {1987},
  month = {Sep},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.59.1460},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.59.1460}
}

@article{Bouchet2015,
  title = {Thermal evolution of vibrational properties of $\alpha$-U},
  author = {Bouchet, J. and Bottin, F.},
  journal = {Phys. Rev. B},
  volume = {92},
  issue = {17},
  pages = {174108},
  numpages = {6},
  year = {2015},
  month = {Nov},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.92.174108},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.92.174108}
}

@article{Bouchet2017,
  title = {High-temperature and high-pressure phase transitions in uranium},
  author = {Bouchet, J. and Bottin, F.},
  journal = {Phys. Rev. B},
  volume = {95},
  issue = {5},
  pages = {054113},
  numpages = {6},
  year = {2017},
  month = {Feb},
  publisher = {American Physical Society},
  doi = {10.1103/physrevb.95.054113},
  url = {http://dx.doi.org/10.1103/physrevb.95.054113},
}

@article{Hellman2011,
  title = {Lattice dynamics of anharmonic solids from first principles},
  author = {Hellman, O. and Abrikosov, I. A. and Simak, S. I.},
  journal = {Phys. Rev. B},
  volume = {84},
  issue = {18},
  pages = {180301},
  numpages = {4},
  year = {2011},
  month = {Nov},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.84.180301},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.84.180301}
}

@article{Hellman2013,
  title = {Temperature dependent effective potential method for accurate free energy calculations of solids},
  author = {Hellman, O. and Steneteg, P. and Abrikosov, I. A. and Simak, S. I.},
  journal = {Phys. Rev. B},
  volume = {87},
  issue = {10},
  pages = {104111},
  numpages = {8},
  year = {2013},
  month = {Mar},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.87.104111},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.87.104111}
}

@article{Hellman2013a,
 title = {Temperature-dependent effective third-order interatomic force constants from first principles},
 author = {Hellman, O. and Abrikosov, I. A.},
 journal = {Phys. Rev. B},
 volume = {88},
 issue = {14},
 pages = {144301},
 numpages = {5},
 year = {2013},
 month = {Oct},
 publisher = {American Physical Society},
 doi = {10.1103/physrevb.88.144301},
 url = {http://dx.doi.org/10.1103/physrevb.88.144301},
}

@article{Baldereschi1988,
  title = {Band Offsets in Lattice-Matched Heterojunctions: A Model and First-Principles Calculations for GaAs/AlAs},
  author = {Baldereschi, Alfonso and Baroni, Stefano and Resta, Raffaele},
  journal = {Phys. Rev. Lett.},
  volume = {61},
  issue = {6},
  pages = {734--737},
  numpages = {0},
  year = {1988},
  month = {Aug},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.61.734},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.61.734}
}

@article{Colombo1991,
  title = {Valence-band offsets at strained Si/Ge interfaces},
  author = {Colombo, L. and Resta, R. and Baroni, S.},
  journal = {Phys. Rev. B},
  volume = {44},
  issue = {11},
  pages = {5572--5579},
  numpages = {0},
  year = {1991},
  month = {Sep},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.44.5572},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.44.5572}
}

@article{Lebedev1999,
  title = {A quadrature formula for the sphere of the 131st algebraic order of accuracy},
  author = {V.I. Lebedev and D.N. Laikov},
  journal = {Doklady Mathematics},
  volume = {59},
  issue = {3},
  pages = {477--481},
  year = {1999},
}

@article{Lebedev1995,
  title = {A quadrature formula for the sphere of 59th algebraic order of accuracy},
  author = {V.I. Lebedev},
  journal = {Russian Acad. Sci. Dokl. Math.},
  volume = {50},
  pages = {283-286},
  year = {1995},
}

@article{Lebedev1992,
  title = {Quadrature formulas of orders 41, 47, and 53 for the sphere},
  author = {V.I. Lebedev and A.L. Skorokhodov},
  journal = {Russian Acad. Sci. Dokl. Math.},
  volume = {45},
  pages = {587-592},
  year = {1992},
}

@article{Lebedev1977,
author="Lebedev, V. I.",
title="Spherical quadrature formulas exact to orders 25--29",
journal="Siberian Mathematical Journal",
year="1977",
month="Jan",
day="01",
volume="18",
number="1",
pages="99--107",
issn="1573-9260",
doi="10.1007/BF00966954",
url="https://doi.org/10.1007/BF00966954"
}

@article{Lebedev1976,
title = "Quadratures on a sphere",
journal = "USSR Computational Mathematics and Mathematical Physics",
volume = "16",
number = "2",
pages = "10 - 24",
year = "1976",
issn = "0041-5553",
doi = "https://doi.org/10.1016/0041-5553(76)90100-2",
url = "http://www.sciencedirect.com/science/article/pii/0041555376901002",
author = "V.I. Lebedev"
}

@article{Lebedev1975,
title = "Values of the nodes and weights of ninth to seventeenth order gauss-markov quadrature formulae invariant under the octahedron group with inversion",
journal = "USSR Computational Mathematics and Mathematical Physics",
volume = "15",
number = "1",
pages = "44 - 51",
year = "1975",
issn = "0041-5553",
doi = "https://doi.org/10.1016/0041-5553(75)90133-0",
url = "http://www.sciencedirect.com/science/article/pii/0041555375901330",
author = "V.I. Lebedev"}

@article{Shorikov2005,
  title = {Magnetic state and electronic structure of the ${\delta}$ and ${\alpha}$ phases of metallic Pu and its compounds},
  author = {Shorikov, A. O. and Lukoyanov, A. V. and Korotin, M. A. and Anisimov, V. I.},
  journal = {Phys. Rev. B},
  volume = {72},
  issue = {2},
  pages = {024458},
  numpages = {18},
  year = {2005},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.72.024458},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.72.024458}
}

@article{Gonze1996,
  title = {Towards a potential-based conjugate gradient algorithm for order-N self-consistent total energy calculations},
  author = {Gonze, Xavier},
  journal = {Phys. Rev. B},
  volume = {54},
  issue = {7},
  pages = {4383--4386},
  numpages = {0},
  year = {1996},
  month = {Aug},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.54.4383},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.54.4383}
}

@article{Wang2007,
  title = {First-principles perturbative computation of dielectric and Born charge tensors in finite electric fields},
  author = {Wang, Xinjie and Vanderbilt, David},
  journal = {Phys. Rev. B},
  volume = {75},
  issue = {11},
  pages = {115116},
  numpages = {6},
  year = {2007},
  month = {Mar},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.75.115116},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.75.115116}
}

@article{Umari2004,
  title = {Density-functional perturbational theory for dielectric tensors in the ultrasoft pseudopotential scheme},
  author = {Umari, P. and Gonze, Xavier and Pasquarello, Alfredo},
  journal = {Phys. Rev. B},
  volume = {69},
  issue = {23},
  pages = {235102},
  numpages = {11},
  year = {2004},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.69.235102},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.69.235102}
}

@article{Lam1986,
  title = {Self-consistent calculation of electron-phonon couplings},
  author = {Lam, Pui K. and Dacorogna, Michel M. and Cohen, Marvin L.},
  journal = {Phys. Rev. B},
  volume = {34},
  issue = {8},
  pages = {5065--5069},
  numpages = {0},
  year = {1986},
  month = {Oct},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.34.5065},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.34.5065}
}
@article{Gervais1975,
  title = {Temperature dependence of transverse and longitudinal optic modes in the $\alpha$ and $\beta$ phases of quartz},
  author = {Gervais, F. and Piriou, B.},
  journal = {Phys. Rev. B},
  volume = {11},
  issue = {10},
  pages = {3944--3950},
  numpages = {0},
  year = {1975},
  month = {May},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.11.3944},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.11.3944}
}

@article{Gonze2011a,
  title = {Density-operator theory of orbital magnetic susceptibility in periodic insulators},
  author = {Gonze, X. and Zwanziger, J. W.},
  journal = {Phys. Rev. B},
  volume = {84},
  issue = {6},
  pages = {064445},
  numpages = {5},
  year = {2011},
  month = {Aug},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.84.064445},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.84.064445}
}

@article{Bylander1990,
  title = {Self-consistent calculations of the energy bands and bonding properties of $B_1$$_2$$C_3$},
  author = {Bylander, D. M. and Kleinman, Leonard and Lee, Seongbok},
  journal = {Phys. Rev. B},
  volume = {42},
  issue = {2},
  pages = {1394--1403},
  numpages = {0},
  year = {1990},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.42.1394},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.42.1394}
}

@article{Nielsen1985a,
  title = {Stresses in semiconductors: Ab initio calculations on Si, Ge, and GaAs},
  author = {Nielsen, O. H. and Martin, Richard M.},
  journal = {Phys. Rev. B},
  volume = {32},
  issue = {6},
  pages = {3792--3805},
  numpages = {0},
  year = {1985},
  month = {Sep},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.32.3792},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.32.3792}
}

@article{Handy2002,
author = {Handy,Nicholas C.  and Cohen,Aron J. },
title = {A dynamical correlation functional},
journal = {The Journal of Chemical Physics},
volume = {116},
number = {13},
pages = {5411-5418},
year = {2002},
doi = {10.1063/1.1457432},
URL = { https://doi.org/10.1063/1.1457432 } 
}

@article{Verdi2015,
  title = {Fr\"ohlich Electron-Phonon Vertex from First Principles},
  author = {Verdi, Carla and Giustino, Feliciano},
  journal = {Phys. Rev. Lett.},
  volume = {115},
  issue = {17},
  pages = {176401},
  numpages = {5},
  year = {2015},
  month = {Oct},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.115.176401},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.115.176401}
}

@article{Arnaud2013,
  title = {Electron Cooling and Debye-Waller Effect in Photoexcited Bismuth},
  author = {Arnaud, B. and Giret, Y.},
  journal = {Phys. Rev. Lett.},
  volume = {110},
  issue = {1},
  pages = {016405},
  numpages = {5},
  year = {2013},
  month = {Jan},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.110.016405},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.110.016405}
}

@article{Bitzek2006,
  title = {Structural Relaxation Made Simple},
  author = {Bitzek, Erik and Koskinen, Pekka and Gähler, Franz and Moseler, Michael and Gumbsch, Peter},
  journal = {Phys. Rev. Lett.},
  volume = {97},
  issue = {17},
  pages = {170201},
  numpages = {4},
  year = {2006},
  month = {Oct},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.97.170201},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.97.170201}
}

@article{Sheppard2012,
author = {Sheppard,Daniel  and Xiao,Penghao  and Chemelewski,William  and Johnson,Duane D.  and Henkelman,Graeme },
title = {A generalized solid-state nudged elastic band method},
journal = {The Journal of Chemical Physics},
volume = {136},
number = {7},
pages = {074103},
year = {2012},
doi = {10.1063/1.3684549},
URL = {https://doi.org/10.1063/1.3684549},
} 

@article{Reckien2012,
        Author = {Werner Reckien and Florian Janetzko and Michael F. Peintinger and Thomas Bredow},
        Journal = {J. Comp. Chem.},
        Pages = {2023},
        Title = {Implementation of Empirical Dispersion Corrections to Density Functional Theory for Periodic Systems},
        Volume = {33},
        Year = {2012},
} 

@article{IUPAC1988,
author = {IUPAC},
title = {Atomic weights of the elements 1987},
journal = {Pure Appl. Chem.},
volume = {60},
pages = {841},
year = {1988},
doi = {10.1351/pac198860060841},
}

@article{Quigley2004,
author = {Quigley,D.  and Probert,M. I. J. },
title = {Langevin dynamics in constant pressure extended systems},
journal = {The Journal of Chemical Physics},
volume = {120},
number = {24},
pages = {11432-11441},
year = {2004},
doi = {10.1063/1.1755657},
URL = {https://doi.org/10.1063/1.1755657} 
}

@article{Martyna1992,
author = {Martyna,Glenn J.  and Klein,Michael L.  and Tuckerman,Mark },
title = {Nosé–Hoover chains: The canonical ensemble via continuous dynamics},
journal = {The Journal of Chemical Physics},
volume = {97},
number = {4},
pages = {2635-2643},
year = {1992},
doi = {10.1063/1.463940},
URL = { https://doi.org/10.1063/1.463940 },
}

@article{Dolg2005,
author="Dolg, Michael",
title="Improved relativistic energy-consistent pseudopotentials for 3d-transition metals",
journal="Theoretical Chemistry Accounts",
year="2005",
month="Oct",
volume="114",
number="4",
pages="297--304",
doi="10.1007/s00214-005-0679-3",
url="https://doi.org/10.1007/s00214-005-0679-3"
}

@article{Andrinopoulos2011,
author = {Andrinopoulos,Lampros  and Hine,Nicholas D. M.  and Mostofi,Arash A. },
title = {Calculating dispersion interactions using maximally localized Wannier functions},
journal = {The Journal of Chemical Physics},
volume = {135},
number = {15},
pages = {154105},
year = {2011},
doi = {10.1063/1.3647912},
URL = {https://doi.org/10.1063/1.3647912},
}

@article{Francis1990,
  author={G P Francis and M C Payne},
  title={Finite basis set corrections to total energy pseudopotential calculations},
  journal={Journal of Physics: Condensed Matter},
  volume={2},
  number={19},
  pages={4395},
  url={http://stacks.iop.org/0953-8984/2/i=19/a=007},
  year={1990} 
}

@article{Allen1983b,
author = {Allen P. B.},
title = {A Tetrahedron Method for Doubly Constrained Brillouin Zone Integrals Application to Silicon Optic Phonon Decay},
journal = {physica status solidi (b)},
volume = {120},
number = {2},
pages = {529-538},
doi = {10.1002/pssb.2221200209},
url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/pssb.2221200209},
year={1983} 
}

@article{Worlton1972,
title = "Group-theoretical analysis of lattice vibrations",
journal = "Computer Physics Communications",
volume = "3",
number = "2",
pages = "88 - 117",
year = "1972",
issn = "0010-4655",
doi = "https://doi.org/10.1016/0010-4655(72)90058-6",
url = "http://www.sciencedirect.com/science/article/pii/0010465572900586",
author = "T.G. Worlton and J.L. Warren"
}

@article{Angyan2006,
  author={János G Ángyán and Iann Gerber and Martijn Marsman},
  title={Spherical harmonic expansion of short-range screened Coulomb interactions},
  journal={Journal of Physics A: Mathematical and General},
  volume={39},
  number={27},
  pages={8613},
  url={http://stacks.iop.org/0305-4470/39/i=27/a=005},
  year={2006},
}

@article{Hendrikse1995,
title = "Computation of the independent elements of the dynamical matrix",
journal = "Computer Physics Communications",
volume = "86",
number = "3",
pages = "297 - 311",
year = "1995",
issn = "0010-4655",
doi = "https://doi.org/10.1016/0010-4655(94)00164-W",
url = "http://www.sciencedirect.com/science/article/pii/001046559400164W",
author = "Z.W. Hendrikse and M.O. Elout and W.J.A. Maaskant",
}

@article{Quigley2005,
title = "Constant pressure Langevin dynamics: theory and application",
journal = "Computer Physics Communications",
volume = "169",
number = "1",
pages = "322 - 325",
year = "2005",
note = "Proceedings of the Europhysics Conference on Computational Physics 2004",
issn = "0010-4655",
doi = "https://doi.org/10.1016/j.cpc.2005.03.072",
url = "http://www.sciencedirect.com/science/article/pii/S0010465505001694",
author = "D. Quigley and M.I.J. Probert",
}

@incollection{Allen1983c,
title = "Theory of Superconducting Tc",
editor = "Henry Ehrenreich and Frederick Seitz and David Turnbull",
series = "Solid State Physics",
publisher = "Academic Press",
volume = "37",
pages = "1 - 92",
year = "1983",
issn = "0081-1947",
doi = "https://doi.org/10.1016/S0081-1947(08)60665-7",
url = "http://www.sciencedirect.com/science/article/pii/S0081194708606657",
author = "Philip B. Allen and Božidar Mitrović"
}

@article{Al-Lehaibi1987,
  title = {Electron-phonon interaction effects in tantalum},
  author = {Al-Lehaibi, Abdrabuh and Swihart, James C. and Butler, William H. and Pinski, Frank J.},
  journal = {Phys. Rev. B},
  volume = {36},
  issue = {8},
  pages = {4103--4111},
  numpages = {0},
  year = {1987},
  month = {Sep},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.36.4103},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.36.4103}
}

@article{Nocedal1980,
  title = {Updating Quasi-Newton Matrices with Limited Storage},
  author = {Jorge Nocedal},
  journal = {Mathematics of Computation},
  volume = {35},
  pages = {773},
  year = {1980},
  publisher = {American Mathematical Society},
  doi = {10.2307/2006193},
  url = {https://www.jstor.org/stable/2006193}
}

@article{Shaltaf2008,
  title = {Band Offsets at the ${Si}/{SiO}_{2}$ Interface from Many-Body Perturbation Theory},
  author = {Shaltaf, R. and Rignanese, G.-M. and Gonze, X. and Giustino, Feliciano and Pasquarello, Alfredo},
  journal = {Phys. Rev. Lett.},
  volume = {100},
  issue = {18},
  pages = {186401},
  numpages = {4},
  year = {2008},
  month = {May},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevLett.100.186401},
  url = {https://link.aps.org/doi/10.1103/PhysRevLett.100.186401}
}

@article{Evans1983,
title = "The isothermal/isobaric molecular dynamics ensemble",
journal = "Physics Letters A",
volume = "98",
number = "8",
pages = "433 - 436",
year = "1983",
issn = "0375-9601",
doi = "https://doi.org/10.1016/0375-9601(83)90256-6",
url = "http://www.sciencedirect.com/science/article/pii/0375960183902566",
author = "Denis J. Evans and G.P. Morriss",
}

@article{Evans2014,
  title={Atomistic spin model simulations of magnetic nanomaterials},
  author={Evans, Richard FL and Fan, Weijia J and Chureemart, Phanwadee and Ostler, Thomas A and Ellis, Matthew OA and Chantrell, Roy W},
  journal={Journal of Physics: Condensed Matter},
  volume={26},
  number={10},
  pages={103202},
  year={2014},
  publisher={IOP Publishing},
  url={https://iopscience.iop.org/article/10.1088/0953-8984/26/10/103202/meta}
}

@article{Liechtenstein1983,
title = "Magnetic transition state approach to ferromagnetism of metals: Ni",
journal = "Journal of Magnetism and Magnetic Materials",
volume = "36",
number = "1",
pages = "125 - 130",
year = "1983",
issn = "0304-8853",
doi = "https://doi.org/10.1016/0304-8853(83)91054-5",
url = "http://www.sciencedirect.com/science/article/pii/0304885383910545",
author = "A.I. Liechtenstein and V.A. Gubanov and M.I. Katsnelson and V.I. Anisimov"
}


@article{Katsnelson2000,
  title = {First-principles calculations of magnetic interactions in correlated systems},
  author = {Katsnelson, M. I. and Lichtenstein, A. I.},
  journal = {Phys. Rev. B},
  volume = {61},
  issue = {13},
  pages = {8906--8912},
  numpages = {0},
  year = {2000},
  month = {Apr},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.61.8906},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.61.8906}
}

@article{Korotin2015,
  title = {Calculation of exchange constants of the Heisenberg model in plane-wave-based methods using the Green's function approach},
  author = {Korotin, Dm. M. and Mazurenko, V. V. and Anisimov, V. I. and Streltsov, S. V.},
  journal = {Phys. Rev. B},
  volume = {91},
  issue = {22},
  pages = {224405},
  numpages = {7},
  year = {2015},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.91.224405},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.91.224405}
}

@article{Park2015,
  title = {Density functional versus spin-density functional and the choice of correlated subspace in multivariable effective action theories of electronic structure},
  author = {Park, Hyowon and Millis, Andrew J. and Marianetti, Chris A.},
  journal = {Phys. Rev. B},
  volume = {92},
  issue = {3},
  pages = {035146},
  numpages = {14},
  year = {2015},
  month = {Jul},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.92.035146},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.92.035146}
}

@article{Chen2016a,
  title = {Spin-density functional theories and their $+U$ and $+J$ extensions: A comparative study of transition metals and transition metal oxides},
  author = {Chen, Hanghui and Millis, Andrew J.},
  journal = {Phys. Rev. B},
  volume = {93},
  issue = {4},
  pages = {045133},
  numpages = {8},
  year = {2016},
  month = {Jan},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.93.045133},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.93.045133}
}

@article{Gonze1989,
  title = {Density-functional approach to nonlinear-response coefficients of solids},
  author = {Gonze, X. and Vigneron, J.-P.},
  journal = {Phys. Rev. B},
  volume = {39},
  issue = {18},
  pages = {13120--13128},
  numpages = {0},
  year = {1989},
  doi = {10.1103/PhysRevB.39.13120},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.39.13120}
}

@article{Bloechl1990,
  title = {Generalized separable potentials for electronic-structure calculations},
  author = {Bl\"ochl, Peter E.},
  journal = {Phys. Rev. B},
  volume = {41},
  issue = {8},
  pages = {5414--5416},
  numpages = {0},
  year = {1990},
  month = {Mar},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.41.5414},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.41.5414}
}

@article{Vogel1995,
  title = {Ab initio electronic-structure calculations for II-VI semiconductors using self-interaction-corrected pseudopotentials},
  author = {Vogel, Dirk and Kr\"uger, Peter and Pollmann, Johannes},
  journal = {Phys. Rev. B},
  volume = {52},
  issue = {20},
  pages = {R14316--R14319},
  numpages = {0},
  year = {1995},
  month = {Nov},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.52.R14316},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.52.R14316}
}

@article{Gonze1990a,
  title = {Ghost states for separable, norm-conserving, ab initio pseudopotentials},
  author = {Gonze, Xavier and K\"ackell, Peter and Scheffler, Matthias},
  journal = {Phys. Rev. B},
  volume = {41},
  issue = {17},
  pages = {12264--12267},
  numpages = {0},
  year = {1990},
  month = {Jun},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.41.12264},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.41.12264}
}

@article{Louie1982,
  title = {Nonlinear ionic pseudopotentials in spin-density-functional calculations},
  author = {Louie, Steven G. and Froyen, Sverre and Cohen, Marvin L.},
  journal = {Phys. Rev. B},
  volume = {26},
  issue = {4},
  pages = {1738--1742},
  numpages = {0},
  year = {1982},
  month = {Aug},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.26.1738},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.26.1738}
}

@article{Depondt2009,
  title={Spin dynamics simulations of two-dimensional clusters with Heisenberg and dipole--dipole interactions},
  author={Depondt, Ph and Mertens, FG},
  journal={Journal of Physics: Condensed Matter},
  volume={21},
  number={33},
  pages={336005},
  year={2009},
  publisher={IOP Publishing}
}

@book{Eriksson2017,
  title={Atomistic spin dynamics: foundations and applications},
  author={Eriksson, Olle and Bergman, Anders and Bergqvist, Lars and Hellsvik, Johan},
  year={2017},
  publisher={Oxford university press}
} 

@article{Giustino2017,
  title = {Electron-phonon interactions from first principles},
  author = {Giustino, Feliciano},
  journal = {Rev. Mod. Phys.},
  volume = {89},
  issue = {1},
  pages = {015003},
  numpages = {63},
  year = {2017},
  month = {Feb},
  publisher = {American Physical Society},
  doi = {10.1103/RevModPhys.89.015003},
  url = {https://link.aps.org/doi/10.1103/RevModPhys.89.015003}
}

@article{Jain2015,
 author = {Jain, Anubhav and Ong, Shyue Ping and Chen, Wei and Medasani, Bharat and Qu, Xiaohui and Kocher, Michael and Brafman, Miriam and Petretto, Guido and Rignanese, Gian-Marco and Hautier, Geoffroy and Gunter, Daniel and Persson, Kristin A.},
 doi = {10.1002/cpe.3505},
 number = {17},
 pages = {5037-5059},
 source = {Crossref},
 url = {http://dx.doi.org/10.1002/cpe.3505},
 volume = {27},
 journal = {Concurrency Computat.: Pract. Exper.},
 publisher = {Wiley-Blackwell},
 title = {{FireWorks:} {A} dynamic workflow system designed for high-throughput applications},
 issn = {1532-0626},
 year = {2015},
 month = may,
}

@article{Jain2013,
author = {Jain, Anubhav and Ong, Shyue Ping and Hautier, Geoffroy and Chen, Wei and Richards, William Davidson and Dacek, Stephen and Cholia, Shreyas and Gunter, Dan and Skinner, David and Ceder, Gerbrand and Persson, Kristin a.},
doi = {10.1063/1.4812323},
issn = {2166532X},
journal = {APL Materials},
number = {1},
pages = {011002},
title = {{The Materials Project: A materials genome approach to accelerating materials innovation}},
url = {http://link.aip.org/link/AMPADS/v1/i1/p011002/s1\&Agg=doi},
volume = {1},
year = {2013}
}

@article{Shankland1971,
  title={Fourier transformation by smooth interpolation},
  author={Shankland, D.~G.},
  journal={International Journal of Quantum Chemistry},
  volume={5},
  number={S5},
  pages={497--500},
  year={1971},
  publisher={Wiley Online Library},
  doi={10.1002/qua.560050857}
}

@article{VietAhn2019,
  title = {Computationally driven high-throughput identification of CaTe and ${\mathrm{Li}}_{3}\mathrm{Sb}$ as promising candidates for high-mobility $p$-type transparent conducting materials},
  author = {Ha, Viet-Anh and Yu, Guodong and Ricci, Francesco and Dahliah, Diana and van Setten, Michiel J. and Giantomassi, Matteo and Rignanese, Gian-Marco and Hautier, Geoffroy},
  journal = {Phys. Rev. Materials},
  volume = {3},
  issue = {3},
  pages = {034601},
  numpages = {11},
  year = {2019},
  month = {Mar},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevMaterials.3.034601},
  url = {https://link.aps.org/doi/10.1103/PhysRevMaterials.3.034601}
}

@article{Peng2018,
 author = {Peng, Wanyue and Petretto, Guido and Rignanese, Gian-Marco and Hautier, Geoffroy and Zevalkink, Alexandra},
 doi = {10.1016/j.joule.2018.06.014},
 number = {9},
 pages = {1879-1893},
 source = {Crossref},
 url = {http://dx.doi.org/10.1016/j.joule.2018.06.014},
 volume = {2},
 journal = {Joule},
 publisher = {Elsevier BV},
 title = {An Unlikely Route to Low Lattice Thermal Conductivity: {Small} Atoms in a Simple Layered Structure},
 issn = {2542-4351},
 year = {2018},
 month = sep,
}

@article{Swope1982,
  title={A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters},
  author={Swope, William C and Andersen, Hans C and Berens, Peter H and Wilson, Kent R},
  journal={The Journal of Chemical Physics},
  volume={76},
  number={1},
  pages={637--649},
  year={1982},
  publisher={AIP}
}


@article{Vanden2006,
  title={Second-order integrators for Langevin equations with holonomic constraints},
  author={Vanden-Eijnden, Eric and Ciccotti, Giovanni},
  journal={Chemical physics letters},
  volume={429},
  number={1-3},
  pages={310--316},
  year={2006},
  publisher={Elsevier}
}

@article{Berendsen1984,
  title={Molecular dynamics with coupling to an external bath},
  author={Berendsen, Herman JC and Postma, JPM van and van Gunsteren, Wilfred F and DiNola, ARHJ and Haak, JR},
  journal={The Journal of chemical physics},
  volume={81},
  number={8},
  pages={3684--3690},
  year={1984},
  publisher={AIP}
}

@article{Ricci2019,
  title = {Density functional perturbation theory within noncollinear magnetism},
  author = {Ricci, Fabio and Prokhorenko, Sergei and Torrent, Marc and Verstraete, Matthieu J. and Bousquet, Eric},
  journal = {Phys. Rev. B},
  volume = {99},
  issue = {18},
  pages = {184404},
  numpages = {11},
  year = {2019},
  month = {May},
  publisher = {American Physical Society},
  doi = {10.1103/PhysRevB.99.184404},
  url = {https://link.aps.org/doi/10.1103/PhysRevB.99.184404}
}

@article{Kaduk2012,
        Author = {Benjamin Kaduk and Tim Kowalczyk and Troy Van Voorhis},
        Journal = {Chemical Reviews},
        Pages = {321},
        Title = {Constrained Density Functional Theory},
        Volume = {112},
        Year = {2012},
        doi={10.1021/cr200148b}
}

@article{Wu2005a,
        Author = {Qin Wu and Troy Van Voorhis},
        Journal = {Phys. Rev. A},
        Pages = {024502},
        Title = {Direct optimization method to study constrained systems within density-functional theory},
        Volume = {72},
        Year = {2005},
        doi={10.1103/PhysRevA.72.024502}
}

@article{Romero2020,
        Author = {Aldo H. Romero and Douglas C. Allan and Bernard Amadon and Gabriel Antonius and Thomas Applencourt and Lucas Baguet and Jordan Bieder and Fran{\c c}ois Bottin and Johann Bouchet and Eric Bousquet and Fabien Bruneval and Guillaume Brunin and Damien Caliste and Michel C{\^o}t{\'e} and Jules Denier and Cyrus Dreyer and Philippe Ghosez and Matteo Giantomassi and Yannick Gillet and Olivier Gingras and Donald R. Hamann and Geoffroy Hautier and Fran{\c c}ois Jollet and G{\'e}rald Jomard and Alexandre Martin and Henrique P. C. Miranda and Francesco Naccarato and Guido Petretto and Nicholas A. Pike and Valentin Planes and Sergei Prokhorenko and Tonatiuh Rangel and Fabio Ricci and Gian-Marco Rignanese and Miquel Royo and Massimiliano Stengel and Marc Torrent and Michiel J. van Setten and Benoit Van Troeye and Matthieu J. Verstraete and Julia Wiktor and Josef W. Zwanziger and Xavier Gonze},
        Journal = {J. Chem. Phys.},
        Pages = {124102},
        Title = {ABINIT: Overview, and focus on selected capabilities},
        Volume = {152},
        Year = {2020}
} 

@article{Royo2019,
        Author = {Miquel Royo and Massimiliano Stengel},
        Journal = {Phys. Rev. X},
        Pages = {021050},
        Title = {First-Principles Theory of Spatial Dispersion: Dynamical Quadrupoles and Flexoelectricity},
        Volume = {9},
        Year = {2019}
}

@article{Royo2020,
        author = {Royo, Miquel and Hahn, Konstanze R. and Stengel, Massimiliano},
        journal = {arXiv/cond-mat},
        eprint = {2004.08875},
        title = {Using high multipolar orders to reconstruct the sound velocity in piezoelectrics from lattice dynamics},
        url = {https://arxiv.org/abs/2004.08875},
        year = {2020}
}

@book{Born1954,
        address = {Oxford},
        author = {Born, Max and Huang, Kun},
        note = {},
        pages = {},
        publisher = {Oxford University Press},
        title = {Dynamical Theory of Crystal Lattices},
        year = {1954}
}

@article{Belinicher1980,
        author = {Belinicher, V I and Sturman, B I},
        doi = {10.1070/pu1980v023n03abeh004703},
        journal = {Soviet Physics Uspekhi},
        month = {mar},
        number = {3},
        pages = {199–223},
        publisher = {{IOP} Publishing},
        title = {The photogalvanic effect in media lacking a center of symmetry},
        url = {https://doi.org/10.1070%2Fpu1980v023n03abeh004703},
        volume = {23},
        year = 1980
}

@article{Zubko2013,
        author = {Zubko, Pavlo and Catalan, Gustau and Tagantsev, Alexander K.},
        doi = {10.1146/annurev-matsci-071312-121634},
        journal = {Annual Review of Materials Research},
        number = {1},
        pages = {387–421},
        title = {Flexoelectric Effect in Solids},
        url = { https://doi.org/10.1146/annurev-matsci-071312-121634 },
        volume = {43},
        year = {2013}
}

@article{Stengel2013,
        author = {Stengel, Massimiliano},
        doi = {10.1103/PhysRevB.88.174106},
        issn = {1098-0121},
        journal = {Physical Review B},
        month = {nov},
        number = {17},
        pages = {174106},
        publisher = {American Physical Society},
        title = {Flexoelectricity from density-functional perturbation theory},
        url = {http://link.aps.org/doi/10.1103/PhysRevB.88.174106},
        volume = {88},
        year = {2013}
}

@incollection{Stengel2016,
        address = {Singapore},
        author = {Stengel, Massimiliano and Vanderbilt, David},
        booktitle = {Flexoelectricity in Solids From Theory to Applications},
        chapter = {2},
        editor = {Tagantsev, Alexander K. and Yudin, Petr V.},
        pages = {31–110},
        publisher = {World Scientific Publishing Co.},
        title = {First-principles theory of flexoelectricity},
        year = {2016}
}
